(4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine

C18H22ClNO — CID 105007084

IUPAC(4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine
SMILESCOc1cc(C(N)c2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C18H22ClNO/c1-18(2,3)14-8-5-12(6-9-14)17(20)13-7-10-15(19)16(11-13)21-4/h5-11,17H,20H2,1-4H3
InChIKeyKNGVOGXVWSKJOE-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.69
Rot. Bonds3

About (4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine

(4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine (PubChem CID 105007084) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine
PubChem CID105007084
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine
SMILESCOc1cc(C(N)c2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C18H22ClNO/c1-18(2,3)14-8-5-12(6-9-14)17(20)13-7-10-15(19)16(11-13)21-4/h5-11,17H,20H2,1-4H3
InChIKeyKNGVOGXVWSKJOE-UHFFFAOYSA-N
XLogP4.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chloro-3-methoxyphenyl)-(4-propan-2-ylphenyl)methanamine
CID 79700112
(4-chloro-3-methoxyphenyl)-(4-fluorophenyl)methanamine
CID 79701060
(4-chloro-3-methoxyphenyl)-(3,5-dichlorophenyl)methanamine
CID 105007027
(4-chloro-3-methoxyphenyl)-(3,4-dimethylphenyl)methanamine
CID 105006817
(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171270141
(4-bromo-2-methylphenyl)-(4-chloro-3-methoxyphenyl)methanamine
CID 105006873
1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine
CID 79698300
(4-chloro-3-fluorophenyl)-(3,4-dimethoxyphenyl)methanamine
CID 107992884
(4-chloro-3-methoxyphenyl)-(6-methoxypyridazin-3-yl)methanamine
CID 103373770
(S)-(4-chloro-3-methoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171211135
(1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine
CID 55270647
1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 105007097

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine?
The IUPAC name of (4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine (CID 105007084) is (4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine.
What is the SMILES notation for (4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine?
The canonical SMILES for (4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine is COc1cc(C(N)c2ccc(C(C)(C)C)cc2)ccc1Cl.
What is the InChIKey of (4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine?
The InChIKey is KNGVOGXVWSKJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-18(2,3)14-8-5-12(6-9-14)17(20)13-7-10-15(19)16(11-13)21-4/h5-11,17H,20H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine?
(4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine has a molecular weight of 303.83 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine is sourced from PubChem (CID 105007084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).