(4-butoxyphenyl)-(4-chlorophenyl)methanamine

C17H20ClNO — CID 105076576

IUPAC(4-butoxyphenyl)-(4-chlorophenyl)methanamine
SMILESCCCCOc1ccc(C(N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNO/c1-2-3-12-20-16-10-6-14(7-11-16)17(19)13-4-8-15(18)9-5-13/h4-11,17H,2-3,12,19H2,1H3
InChIKeyABOJYBRBBIDLHF-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.57
Rot. Bonds6

About (4-butoxyphenyl)-(4-chlorophenyl)methanamine

(4-butoxyphenyl)-(4-chlorophenyl)methanamine (PubChem CID 105076576) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is (4-butoxyphenyl)-(4-chlorophenyl)methanamine.

Molecular Properties

Compound Name(4-butoxyphenyl)-(4-chlorophenyl)methanamine
PubChem CID105076576
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name(4-butoxyphenyl)-(4-chlorophenyl)methanamine
SMILESCCCCOc1ccc(C(N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNO/c1-2-3-12-20-16-10-6-14(7-11-16)17(19)13-4-8-15(18)9-5-13/h4-11,17H,2-3,12,19H2,1H3
InChIKeyABOJYBRBBIDLHF-UHFFFAOYSA-N
XLogP4.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxyphenyl)-(4-methylphenyl)methanamine
CID 105092574
[(4-butoxyphenyl)-(4-chlorophenyl)methyl]hydrazine
CID 105281210
(3,4-difluorophenyl)-(4-propoxyphenyl)methanamine
CID 62796286
(4-methoxyphenyl)-(4-propoxyphenyl)methanamine
CID 62796455
(5-chloro-2-methylphenyl)-(4-propoxyphenyl)methanamine
CID 115853390
(4-fluoro-3-methylphenyl)-(4-propoxyphenyl)methanamine
CID 62795607
(4-butoxyphenyl)-(2-methylphenyl)methanamine
CID 105094897
(3,5-dimethylphenyl)-(4-propoxyphenyl)methanamine
CID 115853243
(4-butoxyphenyl)-(5-methylthiophen-2-yl)methanamine
CID 105162171
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1-(4-propoxyphenyl)pentan-1-amine
CID 79016312
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(4-chlorophenyl)methanamine?
The IUPAC name of (4-butoxyphenyl)-(4-chlorophenyl)methanamine (CID 105076576) is (4-butoxyphenyl)-(4-chlorophenyl)methanamine.
What is the SMILES notation for (4-butoxyphenyl)-(4-chlorophenyl)methanamine?
The canonical SMILES for (4-butoxyphenyl)-(4-chlorophenyl)methanamine is CCCCOc1ccc(C(N)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl)-(4-chlorophenyl)methanamine?
The InChIKey is ABOJYBRBBIDLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-2-3-12-20-16-10-6-14(7-11-16)17(19)13-4-8-15(18)9-5-13/h4-11,17H,2-3,12,19H2,1H3.
What are the key properties of (4-butoxyphenyl)-(4-chlorophenyl)methanamine?
(4-butoxyphenyl)-(4-chlorophenyl)methanamine has a molecular weight of 289.81 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(4-chlorophenyl)methanamine is sourced from PubChem (CID 105076576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).