2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine

C16H29N3 — CID 63695372

IUPAC2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine
SMILESCCC(C(N)c1ccccc1)N(C)CCCN(C)C
InChIInChI=1S/C16H29N3/c1-5-15(19(4)13-9-12-18(2)3)16(17)14-10-7-6-8-11-14/h6-8,10-11,15-16H,5,9,12-13,17H2,1-4H3
InChIKeyBXEQNXKERCSSSV-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.35
Rot. Bonds8

About 2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine

2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine (PubChem CID 63695372) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine
PubChem CID63695372
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine
SMILESCCC(C(N)c1ccccc1)N(C)CCCN(C)C
InChIInChI=1S/C16H29N3/c1-5-15(19(4)13-9-12-18(2)3)16(17)14-10-7-6-8-11-14/h6-8,10-11,15-16H,5,9,12-13,17H2,1-4H3
InChIKeyBXEQNXKERCSSSV-UHFFFAOYSA-N
XLogP2.35
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-methyl-1-phenyl-2-N-(2-phenylethyl)butane-1,2-diamine
CID 65487407
2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine
CID 63206567
2-N-methyl-1-phenyl-2-N-propan-2-ylbutane-1,2-diamine
CID 43211372
2-[2-(dimethylamino)ethyl-methylamino]-1-phenylbutan-1-ol
CID 63700124
N'-[(2S)-2-amino-2-phenylethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 112737155
2-N-methyl-1-phenyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine
CID 43563291
2-N-ethyl-2-N-(2-ethylbutyl)-1-phenylbutane-1,2-diamine
CID 63467588
(1S,2R)-1-phenylbutane-1,2-diamine
CID 10702186
N',N'-dimethyl-1-phenylpropane-1,3-diamine
CID 25248080
2-N-methyl-2-N-pentyl-1-phenyl-1-N-propylbutane-1,2-diamine
CID 63469362
N',N',2-trimethyl-1-phenylpropane-1,3-diamine
CID 62618546
2-methoxy-1-phenylbutan-1-amine
CID 43211581

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine (CID 63695372) is 2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine is CCC(C(N)c1ccccc1)N(C)CCCN(C)C.
What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine?
The InChIKey is BXEQNXKERCSSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-5-15(19(4)13-9-12-18(2)3)16(17)14-10-7-6-8-11-14/h6-8,10-11,15-16H,5,9,12-13,17H2,1-4H3.
What are the key properties of 2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine?
2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine has a molecular weight of 263.43 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)propyl]-2-N-methyl-1-phenylbutane-1,2-diamine is sourced from PubChem (CID 63695372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).