N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine

C16H25N3O2 — CID 65073362

IUPACN-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine
SMILESCC(C)N1CCCC(NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-13(2)18-10-3-4-15(9-11-18)17-12-14-5-7-16(8-6-14)19(20)21/h5-8,13,15,17H,3-4,9-12H2,1-2H3
InChIKeyANQCZTAURFCYIK-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.95
Rot. Bonds5

About N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine

N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine (PubChem CID 65073362) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine
PubChem CID65073362
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine
SMILESCC(C)N1CCCC(NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-13(2)18-10-3-4-15(9-11-18)17-12-14-5-7-16(8-6-14)19(20)21/h5-8,13,15,17H,3-4,9-12H2,1-2H3
InChIKeyANQCZTAURFCYIK-UHFFFAOYSA-N
XLogP2.95
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-[(4-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65072733
1-ethyl-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 61171344
1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 43748215
N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 62505212
4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
CID 86277411
N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63808521
2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol
CID 114331588
N-[(3-methyl-2-nitrophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 58885086
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
4-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzene-1,2-diol
CID 28716549
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612
1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 60875393

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine (CID 65073362) is N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine is CC(C)N1CCCC(NCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine?
The InChIKey is ANQCZTAURFCYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(2)18-10-3-4-15(9-11-18)17-12-14-5-7-16(8-6-14)19(20)21/h5-8,13,15,17H,3-4,9-12H2,1-2H3.
What are the key properties of N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine?
N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine has a molecular weight of 291.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine is sourced from PubChem (CID 65073362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).