1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine

C16H28N2O — CID 55098188

IUPAC1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine
SMILESCOc1cccc(CN(C)CCC(N)C(C)(C)C)c1
InChIInChI=1S/C16H28N2O/c1-16(2,3)15(17)9-10-18(4)12-13-7-6-8-14(11-13)19-5/h6-8,11,15H,9-10,12,17H2,1-5H3
InChIKeyTYOJYWKNNDGFKB-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.89
Rot. Bonds6

About 1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine

1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine (PubChem CID 55098188) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine
PubChem CID55098188
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine
SMILESCOc1cccc(CN(C)CCC(N)C(C)(C)C)c1
InChIInChI=1S/C16H28N2O/c1-16(2,3)15(17)9-10-18(4)12-13-7-6-8-14(11-13)19-5/h6-8,11,15H,9-10,12,17H2,1-5H3
InChIKeyTYOJYWKNNDGFKB-UHFFFAOYSA-N
XLogP2.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(3-methoxyphenyl)methyl]-1-N,3-N,4,4-tetramethylpentane-1,3-diamine
CID 62624272
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929069
N'-[(3-methoxyphenyl)methyl]-N',2,2-trimethylpentane-1,5-diamine
CID 65253981
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539
2-ethoxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 63073004
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738
2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal
CID 55051892
methyl 3-[(3-methoxyphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620273
1-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 107519984

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine?
The IUPAC name of 1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine (CID 55098188) is 1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine.
What is the SMILES notation for 1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine?
The canonical SMILES for 1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine is COc1cccc(CN(C)CCC(N)C(C)(C)C)c1.
What is the InChIKey of 1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine?
The InChIKey is TYOJYWKNNDGFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-16(2,3)15(17)9-10-18(4)12-13-7-6-8-14(11-13)19-5/h6-8,11,15H,9-10,12,17H2,1-5H3.
What are the key properties of 1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine?
1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine has a molecular weight of 264.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine is sourced from PubChem (CID 55098188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).