1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine

C14H22ClNO — CID 79700883

IUPAC1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine
SMILESCOc1cc(CCC(N)C(C)(C)C)ccc1Cl
InChIInChI=1S/C14H22ClNO/c1-14(2,3)13(16)8-6-10-5-7-11(15)12(9-10)17-4/h5,7,9,13H,6,8,16H2,1-4H3
InChIKeyVDVJTRQBLVMQSX-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.65
Rot. Bonds4

About 1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine

1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine (PubChem CID 79700883) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine
PubChem CID79700883
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine
SMILESCOc1cc(CCC(N)C(C)(C)C)ccc1Cl
InChIInChI=1S/C14H22ClNO/c1-14(2,3)13(16)8-6-10-5-7-11(15)12(9-10)17-4/h5,7,9,13H,6,8,16H2,1-4H3
InChIKeyVDVJTRQBLVMQSX-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-3-amine
CID 64503243
1-(3,4-dichlorophenyl)-4,4-dimethylpentan-3-amine
CID 43175882
1-(4-chloro-3-methoxyphenyl)-N,4,4-trimethylpentan-3-amine
CID 79698062
1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene
CID 79697795
1-(4-methoxyphenyl)-4,4-dimethylpentan-3-amine
CID 64503950
(4-chloro-3-methoxyphenyl)methanamine;hydrochloride
CID 19701901
4-(4-chloro-3-methoxyphenyl)-N-propylbutan-2-amine
CID 79698312
1-[3-[(2-methoxyphenoxy)methyl]phenyl]-4,4-dimethylpentan-3-amine
CID 82184828
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171270141
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
1-(4-chloro-3-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-ol
CID 115818086

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine (CID 79700883) is 1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine is COc1cc(CCC(N)C(C)(C)C)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine?
The InChIKey is VDVJTRQBLVMQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-14(2,3)13(16)8-6-10-5-7-11(15)12(9-10)17-4/h5,7,9,13H,6,8,16H2,1-4H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine?
1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine has a molecular weight of 255.79 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine is sourced from PubChem (CID 79700883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).