1-(4-nitrophenyl)-4-propylazepane

C15H22N2O2 — CID 163444919

IUPAC1-(4-nitrophenyl)-4-propylazepane
SMILESCCCC1CCCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H22N2O2/c1-2-4-13-5-3-11-16(12-10-13)14-6-8-15(9-7-14)17(18)19/h6-9,13H,2-5,10-12H2,1H3
InChIKeyBBRVRRHDFRJZCD-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.00
Rot. Bonds4

About 1-(4-nitrophenyl)-4-propylazepane

1-(4-nitrophenyl)-4-propylazepane (PubChem CID 163444919) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-propylazepane.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-propylazepane
PubChem CID163444919
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-(4-nitrophenyl)-4-propylazepane
SMILESCCCC1CCCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H22N2O2/c1-2-4-13-5-3-11-16(12-10-13)14-6-8-15(9-7-14)17(18)19/h6-9,13H,2-5,10-12H2,1H3
InChIKeyBBRVRRHDFRJZCD-UHFFFAOYSA-N
XLogP4.00
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511
N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
CID 144902442
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
2-methyl-4-(4-propylazepan-1-yl)benzonitrile
CID 81282500
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
3-ethoxy-1-(4-nitrophenyl)piperidine
CID 75917775
[2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate
CID 150472340
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
4-(4-propylpiperidin-1-yl)phenol
CID 165358736

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-propylazepane?
The IUPAC name of 1-(4-nitrophenyl)-4-propylazepane (CID 163444919) is 1-(4-nitrophenyl)-4-propylazepane.
What is the SMILES notation for 1-(4-nitrophenyl)-4-propylazepane?
The canonical SMILES for 1-(4-nitrophenyl)-4-propylazepane is CCCC1CCCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(4-nitrophenyl)-4-propylazepane?
The InChIKey is BBRVRRHDFRJZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-4-13-5-3-11-16(12-10-13)14-6-8-15(9-7-14)17(18)19/h6-9,13H,2-5,10-12H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-4-propylazepane?
1-(4-nitrophenyl)-4-propylazepane has a molecular weight of 262.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-propylazepane is sourced from PubChem (CID 163444919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).