2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride

C16H22Cl2N2 — CID 18371792

IUPAC2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride
SMILESCCCCc1ccc(-c2cc(N)ccc2N)cc1.Cl.Cl
InChIInChI=1S/C16H20N2.2ClH/c1-2-3-4-12-5-7-13(8-6-12)15-11-14(17)9-10-16(15)18;;/h5-11H,2-4,17-18H2,1H3;2*1H
InChIKeyQIULBDNDRZCTPC-UHFFFAOYSA-N
MW313.27 g/mol
LogP4.70
Rot. Bonds4

About 2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride

2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride (PubChem CID 18371792) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride
PubChem CID18371792
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride
SMILESCCCCc1ccc(-c2cc(N)ccc2N)cc1.Cl.Cl
InChIInChI=1S/C16H20N2.2ClH/c1-2-3-4-12-5-7-13(8-6-12)15-11-14(17)9-10-16(15)18;;/h5-11H,2-4,17-18H2,1H3;2*1H
InChIKeyQIULBDNDRZCTPC-UHFFFAOYSA-N
XLogP4.70
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,5-diaminophenyl)phenyl]pentan-1-ol;dihydrochloride
CID 70163920
2-(4-octylphenyl)-4-propan-2-ylaniline
CID 176881705
4-fluoro-2-(4-propylphenyl)aniline
CID 55110546
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
1-(4-butylphenyl)-2,5-difluoro-4-(4-propylphenyl)benzene
CID 71422219
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]aniline
CID 142281352
1-(4-butylphenyl)-4-[4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]phenyl]-2-propylbenzene
CID 158517315
2-(4-butylphenyl)pyrimidin-5-amine
CID 82288047
4-N-[(4-butylphenyl)methyl]benzene-1,4-diamine
CID 59230081
4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline
CID 22920306

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride?
The IUPAC name of 2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride (CID 18371792) is 2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride.
What is the SMILES notation for 2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride?
The canonical SMILES for 2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride is CCCCc1ccc(-c2cc(N)ccc2N)cc1.Cl.Cl.
What is the InChIKey of 2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride?
The InChIKey is QIULBDNDRZCTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2.2ClH/c1-2-3-4-12-5-7-13(8-6-12)15-11-14(17)9-10-16(15)18;;/h5-11H,2-4,17-18H2,1H3;2*1H.
What are the key properties of 2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride?
2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride has a molecular weight of 313.27 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride is sourced from PubChem (CID 18371792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).