1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine

C16H29N3O — CID 63694101

IUPAC1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine
SMILESCOc1cccc(C(C(C)N)N(C)CCCN(C)C)c1
InChIInChI=1S/C16H29N3O/c1-13(17)16(19(4)11-7-10-18(2)3)14-8-6-9-15(12-14)20-5/h6,8-9,12-13,16H,7,10-11,17H2,1-5H3
InChIKeyHLBJQMJWCTYJSN-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.97
Rot. Bonds8

About 1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine

1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine (PubChem CID 63694101) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine
PubChem CID63694101
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine
SMILESCOc1cccc(C(C(C)N)N(C)CCCN(C)C)c1
InChIInChI=1S/C16H29N3O/c1-13(17)16(19(4)11-7-10-18(2)3)14-8-6-9-15(12-14)20-5/h6,8-9,12-13,16H,7,10-11,17H2,1-5H3
InChIKeyHLBJQMJWCTYJSN-UHFFFAOYSA-N
XLogP1.97
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine
CID 81053839
1-(3-methoxyphenyl)-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
CID 63726760
3-hydrazinyl-3-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 105259246
1-(3-methoxyphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 55141844
1-(3-methoxyphenyl)ethanamine;hydrochloride
CID 19864848
methane;(1R)-1-(3-methoxyphenyl)ethanamine
CID 160746722
1-(3-methoxyphenyl)-1-(2-methylpropoxy)propan-2-amine
CID 55017784
1-(3-methoxyphenyl)-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 55000916
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine
CID 142658972
1-N-(2-methoxyethyl)-1-(3-methoxyphenyl)-1-N-propan-2-ylbutane-1,2-diamine
CID 82940398
2-N-[2-amino-2-(3-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188425
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine (CID 63694101) is 1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine is COc1cccc(C(C(C)N)N(C)CCCN(C)C)c1.
What is the InChIKey of 1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine?
The InChIKey is HLBJQMJWCTYJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-13(17)16(19(4)11-7-10-18(2)3)14-8-6-9-15(12-14)20-5/h6,8-9,12-13,16H,7,10-11,17H2,1-5H3.
What are the key properties of 1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine?
1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine has a molecular weight of 279.43 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 63694101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).