1-(4-methylphenyl)azepan-3-amine

C13H20N2 — CID 84672656

IUPAC1-(4-methylphenyl)azepan-3-amine
SMILESCc1ccc(N2CCCCC(N)C2)cc1
InChIInChI=1S/C13H20N2/c1-11-5-7-13(8-6-11)15-9-3-2-4-12(14)10-15/h5-8,12H,2-4,9-10,14H2,1H3
InChIKeyMOXVPDBKYVAEHW-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.31
Rot. Bonds1

About 1-(4-methylphenyl)azepan-3-amine

1-(4-methylphenyl)azepan-3-amine (PubChem CID 84672656) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)azepan-3-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)azepan-3-amine
PubChem CID84672656
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name1-(4-methylphenyl)azepan-3-amine
SMILESCc1ccc(N2CCCCC(N)C2)cc1
InChIInChI=1S/C13H20N2/c1-11-5-7-13(8-6-11)15-9-3-2-4-12(14)10-15/h5-8,12H,2-4,9-10,14H2,1H3
InChIKeyMOXVPDBKYVAEHW-UHFFFAOYSA-N
XLogP2.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285995
1-[4-(methylamino)phenyl]piperidin-3-amine
CID 171622540
4-(3-aminopiperidin-1-yl)benzoic acid
CID 62232198
4-[(3R)-3-aminopiperidin-1-yl]benzonitrile;hydrochloride
CID 166607137
(3R)-1-(4-ethylsulfonylphenyl)piperidin-3-amine
CID 102986553
3-methoxy-1-(4-methylphenyl)piperidine
CID 167437498
ethane;1-[4-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 142618828
1-(4-tert-butylphenyl)pyrrolidin-3-amine
CID 43314959
(3S)-1-(3,4-dichlorophenyl)piperidin-3-amine
CID 82038542
1-(3,4-dichlorophenyl)piperidin-3-amine
CID 62537230
4-(3-aminopiperidin-1-yl)-2-[(4-methylanilino)methyl]benzonitrile
CID 135144461
(3R)-1-(4-bromophenyl)pyrrolidin-3-amine
CID 51663652

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)azepan-3-amine?
The IUPAC name of 1-(4-methylphenyl)azepan-3-amine (CID 84672656) is 1-(4-methylphenyl)azepan-3-amine.
What is the SMILES notation for 1-(4-methylphenyl)azepan-3-amine?
The canonical SMILES for 1-(4-methylphenyl)azepan-3-amine is Cc1ccc(N2CCCCC(N)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)azepan-3-amine?
The InChIKey is MOXVPDBKYVAEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-11-5-7-13(8-6-11)15-9-3-2-4-12(14)10-15/h5-8,12H,2-4,9-10,14H2,1H3.
What are the key properties of 1-(4-methylphenyl)azepan-3-amine?
1-(4-methylphenyl)azepan-3-amine has a molecular weight of 204.32 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)azepan-3-amine is sourced from PubChem (CID 84672656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).