[4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate

C15H22ClN3O4 — CID 174407187

IUPAC[4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate
SMILESCC(C)N(C)c1cc(OC(=O)NC(C)(C)C)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H22ClN3O4/c1-9(2)18(6)11-8-13(12(19(21)22)7-10(11)16)23-14(20)17-15(3,4)5/h7-9H,1-6H3,(H,17,20)
InChIKeyAHOGEIYPHBNXED-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.98
Rot. Bonds4

About [4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate

[4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate (PubChem CID 174407187) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is [4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate
PubChem CID174407187
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name[4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate
SMILESCC(C)N(C)c1cc(OC(=O)NC(C)(C)C)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H22ClN3O4/c1-9(2)18(6)11-8-13(12(19(21)22)7-10(11)16)23-14(20)17-15(3,4)5/h7-9H,1-6H3,(H,17,20)
InChIKeyAHOGEIYPHBNXED-UHFFFAOYSA-N
XLogP3.98
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate
CID 174510281
[2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174424005
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
[2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate
CID 174407189
3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol
CID 107501296
2-chloro-5-methoxy-N-(2-methoxyethyl)-N-methyl-4-nitroaniline
CID 142513074
[1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 150422630
3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 66078725
(3-chloro-2-methylphenyl) N-tert-butylcarbamate
CID 174536414
(5-bromo-4-chloro-2-fluorophenyl) N-tert-butylcarbamate
CID 175573309
methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate
CID 148613290
[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174424086

Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate?
The IUPAC name of [4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate (CID 174407187) is [4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate.
What is the SMILES notation for [4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate?
The canonical SMILES for [4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate is CC(C)N(C)c1cc(OC(=O)NC(C)(C)C)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of [4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate?
The InChIKey is AHOGEIYPHBNXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4/c1-9(2)18(6)11-8-13(12(19(21)22)7-10(11)16)23-14(20)17-15(3,4)5/h7-9H,1-6H3,(H,17,20).
What are the key properties of [4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate?
[4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate has a molecular weight of 343.81 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate is sourced from PubChem (CID 174407187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).