(2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol

C30H36ClN3O5 — CID 58591974

IUPAC(2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol
SMILESCc1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc([N+](=O)[O-])c3NCC3CC3)cc2)c(Cl)c1
InChIInChI=1S/C30H36ClN3O5/c1-20-7-14-27(25(31)15-20)39-24-12-10-21(11-13-24)16-30(2,3)33-18-23(35)19-38-28-6-4-5-26(34(36)37)29(28)32-17-22-8-9-22/h4-7,10-15,22-23,32-33,35H,8-9,16-19H2,1-3H3/t23-/m0/s1
InChIKeySDBFPSMNLVQUAU-QHCPKHFHSA-N
MW554.09 g/mol
LogP6.52
Rot. Bonds14

About (2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol

(2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol (PubChem CID 58591974) has the molecular formula C30H36ClN3O5 and a molecular weight of 554.09 g/mol. Its IUPAC name is (2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol
PubChem CID58591974
Molecular FormulaC30H36ClN3O5
Molecular Weight554.09 g/mol
Exact Mass553.23
IUPAC Name(2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol
SMILESCc1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc([N+](=O)[O-])c3NCC3CC3)cc2)c(Cl)c1
InChIInChI=1S/C30H36ClN3O5/c1-20-7-14-27(25(31)15-20)39-24-12-10-21(11-13-24)16-30(2,3)33-18-23(35)19-38-28-6-4-5-26(34(36)37)29(28)32-17-22-8-9-22/h4-7,10-15,22-23,32-33,35H,8-9,16-19H2,1-3H3/t23-/m0/s1
InChIKeySDBFPSMNLVQUAU-QHCPKHFHSA-N
XLogP6.52
TPSA105.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate
CID 142064612
1-(2-chlorophenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 22640862
(2R)-1-(2,3-dichlorophenoxy)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 10113937
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
(2R)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 59040452
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-methylphenoxy)propan-2-ol;hydrochloride
CID 22640931
N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline
CID 58604544
2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide
CID 10186880
(2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol
CID 40531790
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol (CID 58591974) is (2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol is Cc1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc([N+](=O)[O-])c3NCC3CC3)cc2)c(Cl)c1.
What is the InChIKey of (2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol?
The InChIKey is SDBFPSMNLVQUAU-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36ClN3O5/c1-20-7-14-27(25(31)15-20)39-24-12-10-21(11-13-24)16-30(2,3)33-18-23(35)19-38-28-6-4-5-26(34(36)37)29(28)32-17-22-8-9-22/h4-7,10-15,22-23,32-33,35H,8-9,16-19H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol?
(2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol has a molecular weight of 554.09 g/mol, XLogP of 6.52, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-[4-(2-chloro-4-methylphenoxy)phenyl]-2-methylpropan-2-yl]amino]-3-[2-(cyclopropylmethylamino)-3-nitrophenoxy]propan-2-ol is sourced from PubChem (CID 58591974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).