4-(azepan-1-yl)aniline;dihydrochloride

C12H20Cl2N2 — CID 16640674

IUPAC4-(azepan-1-yl)aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C12H18N2.2ClH/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14;;/h5-8H,1-4,9-10,13H2;2*1H
InChIKeyMRAXJEMIIZLVLR-UHFFFAOYSA-N
MW263.21 g/mol
LogP3.49
Rot. Bonds1

About 4-(azepan-1-yl)aniline;dihydrochloride

4-(azepan-1-yl)aniline;dihydrochloride (PubChem CID 16640674) has the molecular formula C12H20Cl2N2 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4-(azepan-1-yl)aniline;dihydrochloride.

Molecular Properties

Compound Name4-(azepan-1-yl)aniline;dihydrochloride
PubChem CID16640674
Molecular FormulaC12H20Cl2N2
Molecular Weight263.21 g/mol
Exact Mass262.10
IUPAC Name4-(azepan-1-yl)aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C12H18N2.2ClH/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14;;/h5-8H,1-4,9-10,13H2;2*1H
InChIKeyMRAXJEMIIZLVLR-UHFFFAOYSA-N
XLogP3.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)aniline;hydrochloride
CID 6603137
4-(4-piperidin-1-ylphenyl)aniline
CID 45277459
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
pyrrolidine;4-pyrrolidin-1-ylaniline
CID 70136555
4-(azocan-1-yl)benzene-1,2-diamine
CID 106750210
4-[(4-piperidin-1-ylanilino)methyl]aniline
CID 83949136
4-piperazin-4-ium-1-ylaniline
CID 4608381
4-(3-methylazepan-1-yl)aniline
CID 23103826
5-(azepan-1-yl)pyridin-2-amine;dihydrochloride
CID 75537462
4-(4-fluoro-4-methylazepan-1-yl)aniline
CID 115033479
4-(4-piperidin-1-ylphenyl)sulfanylbenzene-1,2-diamine
CID 163265368
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)aniline;dihydrochloride?
The IUPAC name of 4-(azepan-1-yl)aniline;dihydrochloride (CID 16640674) is 4-(azepan-1-yl)aniline;dihydrochloride.
What is the SMILES notation for 4-(azepan-1-yl)aniline;dihydrochloride?
The canonical SMILES for 4-(azepan-1-yl)aniline;dihydrochloride is Cl.Cl.Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-yl)aniline;dihydrochloride?
The InChIKey is MRAXJEMIIZLVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.2ClH/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14;;/h5-8H,1-4,9-10,13H2;2*1H.
What are the key properties of 4-(azepan-1-yl)aniline;dihydrochloride?
4-(azepan-1-yl)aniline;dihydrochloride has a molecular weight of 263.21 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)aniline;dihydrochloride is sourced from PubChem (CID 16640674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).