cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol

C15H22N2O3 — CID 97323079

IUPACcis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol
SMILESCc1c([C@H](C)NC[C@H]2CCC[C@@H]2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-10-13(6-4-7-14(10)17(19)20)11(2)16-9-12-5-3-8-15(12)18/h4,6-7,11-12,15-16,18H,3,5,8-9H2,1-2H3/t11-,12+,15-/m0/s1
InChIKeyVSVAOIHKQOBUES-ZOWXZIJZSA-N
MW278.35 g/mol
LogP2.71
Rot. Bonds5

About cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol

cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol (PubChem CID 97323079) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol
PubChem CID97323079
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namecis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol
SMILESCc1c([C@H](C)NC[C@H]2CCC[C@@H]2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-10-13(6-4-7-14(10)17(19)20)11(2)16-9-12-5-3-8-15(12)18/h4,6-7,11-12,15-16,18H,3,5,8-9H2,1-2H3/t11-,12+,15-/m0/s1
InChIKeyVSVAOIHKQOBUES-ZOWXZIJZSA-N
XLogP2.71
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232
2-[(2-methyl-6-nitroanilino)methyl]cyclohexan-1-ol
CID 79003012
[2-[1-(2-nitrophenyl)ethylamino]cyclopentyl]methanol
CID 103717133
2-[[(3-nitro-4-propan-2-ylphenyl)methylamino]methyl]cyclopentan-1-ol
CID 111469366
2-amino-N-[(2-hydroxycyclopentyl)methyl]-6-nitrobenzamide
CID 110014804
2-[(propan-2-ylamino)methyl]cyclopentan-1-ol
CID 13133892
(1S)-1-(2-methyl-3-nitrophenyl)ethanamine
CID 96955479
N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide
CID 114303186
2-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 64929433
2-[[1-(2,5-dichlorothiophen-3-yl)ethylamino]methyl]cyclopentan-1-ol
CID 103786858
(3R)-3-[[(1R)-1-(2-methyl-3-nitrophenyl)ethyl]amino]-3-phenylpropan-1-ol
CID 97322800
2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 104836005

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol (CID 97323079) is cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol is Cc1c([C@H](C)NC[C@H]2CCC[C@@H]2O)cccc1[N+](=O)[O-].
What is the InChIKey of cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol?
The InChIKey is VSVAOIHKQOBUES-ZOWXZIJZSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-13(6-4-7-14(10)17(19)20)11(2)16-9-12-5-3-8-15(12)18/h4,6-7,11-12,15-16,18H,3,5,8-9H2,1-2H3/t11-,12+,15-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol?
cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol has a molecular weight of 278.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[[(1S)-1-(2-methyl-3-nitrophenyl)ethyl]amino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 97323079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).