3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine

C16H28N2O — CID 115134689

IUPAC3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCOc1ccc(CNC(C)(C)CCN)cc1C(C)C
InChIInChI=1S/C16H28N2O/c1-12(2)14-10-13(6-7-15(14)19-5)11-18-16(3,4)8-9-17/h6-7,10,12,18H,8-9,11,17H2,1-5H3
InChIKeyIYAHFCWKEMKBDZ-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.04
Rot. Bonds7

About 3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine

3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine (PubChem CID 115134689) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine
PubChem CID115134689
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCOc1ccc(CNC(C)(C)CCN)cc1C(C)C
InChIInChI=1S/C16H28N2O/c1-12(2)14-10-13(6-7-15(14)19-5)11-18-16(3,4)8-9-17/h6-7,10,12,18H,8-9,11,17H2,1-5H3
InChIKeyIYAHFCWKEMKBDZ-UHFFFAOYSA-N
XLogP3.04
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-3-propan-2-ylphenyl)-2,2-dimethylbutane-1,4-diamine
CID 116934464
N-[(3,4-dimethoxyphenyl)methyl]-2-methylpentan-2-amine
CID 113234422
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylpentan-2-amine
CID 115621687
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylpentan-2-amine
CID 115621623
2-hydroxy-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-2-methylpropanamide
CID 115178740
2-[(4-methoxy-3-propan-2-ylphenyl)methoxy]ethanamine
CID 94768384
2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine
CID 119929084
N'-[(4-methoxy-3-propan-2-ylphenyl)methyl]oxamide
CID 115191802
3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 111469026
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine
CID 19868328
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
N'-(4-methoxy-3-propan-2-ylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199779

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine (CID 115134689) is 3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine is COc1ccc(CNC(C)(C)CCN)cc1C(C)C.
What is the InChIKey of 3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine?
The InChIKey is IYAHFCWKEMKBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-12(2)14-10-13(6-7-15(14)19-5)11-18-16(3,4)8-9-17/h6-7,10,12,18H,8-9,11,17H2,1-5H3.
What are the key properties of 3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine?
3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine has a molecular weight of 264.41 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115134689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).