3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine

C16H26ClNO — CID 81033271

IUPAC3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCOc1cc(C(C)(C)CCNCC(C)C)ccc1Cl
InChIInChI=1S/C16H26ClNO/c1-12(2)11-18-9-8-16(3,4)13-6-7-14(17)15(10-13)19-5/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyWQJCZXOZASFHHZ-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.26
Rot. Bonds7

About 3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine

3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 81033271) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID81033271
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCOc1cc(C(C)(C)CCNCC(C)C)ccc1Cl
InChIInChI=1S/C16H26ClNO/c1-12(2)11-18-9-8-16(3,4)13-6-7-14(17)15(10-13)19-5/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyWQJCZXOZASFHHZ-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.26
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

3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81033129
2-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 62595876
3-(4-iodophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830112
3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79837037
3-(2,3-dihydro-1H-inden-5-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830391
2-(5-chloro-2-methoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66002672
3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 80531932
N-[3-(3-chloro-4-methoxyphenyl)-3-methylbutyl]cyclopropanamine
CID 79829925
2-(2-methoxy-5-methylphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66003662
4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 174466804
2-(2-methoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66002279
3-(3,4-dichlorophenyl)-N,3-dimethylbutan-1-amine
CID 79830214

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 81033271) is 3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine is COc1cc(C(C)(C)CCNCC(C)C)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is WQJCZXOZASFHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-12(2)11-18-9-8-16(3,4)13-6-7-14(17)15(10-13)19-5/h6-7,10,12,18H,8-9,11H2,1-5H3.
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81033271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).