4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine

C16H27N3 — CID 106750874

IUPAC4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine
SMILESCC(C)(C)C1CCCN(c2ccc(N)c(N)c2)CC1
InChIInChI=1S/C16H27N3/c1-16(2,3)12-5-4-9-19(10-8-12)13-6-7-14(17)15(18)11-13/h6-7,11-12H,4-5,8-10,17-18H2,1-3H3
InChIKeyBOIUYIICVLNZPU-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.50
Rot. Bonds1

About 4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine

4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine (PubChem CID 106750874) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine
PubChem CID106750874
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine
SMILESCC(C)(C)C1CCCN(c2ccc(N)c(N)c2)CC1
InChIInChI=1S/C16H27N3/c1-16(2,3)12-5-4-9-19(10-8-12)13-6-7-14(17)15(18)11-13/h6-7,11-12H,4-5,8-10,17-18H2,1-3H3
InChIKeyBOIUYIICVLNZPU-UHFFFAOYSA-N
XLogP3.50
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylpiperidin-1-yl)benzene-1,2-diamine
CID 106750697
4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide
CID 81268147
[3-(4-tert-butylazepan-1-yl)phenyl]methanamine
CID 102814062
4-(azocan-1-yl)benzene-1,2-diamine
CID 106750210
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
4-(4-tert-butylpiperidin-1-yl)phenol
CID 164764149
1-(4-amino-3-methylphenyl)azepan-4-ol
CID 23103827
4-(4-ethoxypiperidin-1-yl)benzene-1,2-diamine
CID 106750486
4-(3,4-dimethylpyrrolidin-1-yl)benzene-1,2-diamine
CID 106750970
4-tert-butyl-1-phenylpiperidine
CID 612454
1-[5-(4-tert-butylazepan-1-yl)-2-pyridinyl]ethanone
CID 83119164
(1S)-1-[4-(4-tert-butylpiperidin-1-yl)phenyl]ethanamine
CID 63368975

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine?
The IUPAC name of 4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine (CID 106750874) is 4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine?
The canonical SMILES for 4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine is CC(C)(C)C1CCCN(c2ccc(N)c(N)c2)CC1.
What is the InChIKey of 4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine?
The InChIKey is BOIUYIICVLNZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-16(2,3)12-5-4-9-19(10-8-12)13-6-7-14(17)15(18)11-13/h6-7,11-12H,4-5,8-10,17-18H2,1-3H3.
What are the key properties of 4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine?
4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine has a molecular weight of 261.41 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine is sourced from PubChem (CID 106750874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).