4-(azepan-3-ylmethyl)aniline

C13H20N2 — CID 131866248

IUPAC4-(azepan-3-ylmethyl)aniline
SMILESNc1ccc(CC2CCCCNC2)cc1
InChIInChI=1S/C13H20N2/c14-13-6-4-11(5-7-13)9-12-3-1-2-8-15-10-12/h4-7,12,15H,1-3,8-10,14H2
InChIKeyLZKZQPBDJMHPGT-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.20
Rot. Bonds2

About 4-(azepan-3-ylmethyl)aniline

4-(azepan-3-ylmethyl)aniline (PubChem CID 131866248) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 4-(azepan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(azepan-3-ylmethyl)aniline
PubChem CID131866248
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name4-(azepan-3-ylmethyl)aniline
SMILESNc1ccc(CC2CCCCNC2)cc1
InChIInChI=1S/C13H20N2/c14-13-6-4-11(5-7-13)9-12-3-1-2-8-15-10-12/h4-7,12,15H,1-3,8-10,14H2
InChIKeyLZKZQPBDJMHPGT-UHFFFAOYSA-N
XLogP2.20
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-(azepan-3-ylmethyl)phenyl]methanol
CID 104680736
3-[4-(piperidin-3-ylmethyl)phenyl]piperidine
CID 116988274
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
4-[[(3R)-piperidin-3-yl]methyl]benzonitrile
CID 93078230
4-(piperidin-3-ylmethyl)benzonitrile
CID 45074435
3-[(4-cyclobutylphenyl)methyl]piperidine
CID 84793090
3-[[4-(2-methylpropyl)phenyl]methyl]piperidine
CID 82049038
2-amino-4-(piperidin-3-ylmethyl)phenol
CID 117117980
3-[(3,5-difluorophenyl)methyl]azepane
CID 105411836
N,N-diethyl-4-(piperidin-3-ylmethyl)aniline
CID 117368943
3-[(4-ethylsulfanylphenyl)methyl]piperidine
CID 82496706
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-3-ylmethyl)aniline?
The IUPAC name of 4-(azepan-3-ylmethyl)aniline (CID 131866248) is 4-(azepan-3-ylmethyl)aniline.
What is the SMILES notation for 4-(azepan-3-ylmethyl)aniline?
The canonical SMILES for 4-(azepan-3-ylmethyl)aniline is Nc1ccc(CC2CCCCNC2)cc1.
What is the InChIKey of 4-(azepan-3-ylmethyl)aniline?
The InChIKey is LZKZQPBDJMHPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c14-13-6-4-11(5-7-13)9-12-3-1-2-8-15-10-12/h4-7,12,15H,1-3,8-10,14H2.
What are the key properties of 4-(azepan-3-ylmethyl)aniline?
4-(azepan-3-ylmethyl)aniline has a molecular weight of 204.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-3-ylmethyl)aniline is sourced from PubChem (CID 131866248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).