N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine

C16H27N3 — CID 79313149

IUPACN,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine
SMILESCNCC(c1ccccc1)N(C)CC1CCCN1C
InChIInChI=1S/C16H27N3/c1-17-12-16(14-8-5-4-6-9-14)19(3)13-15-10-7-11-18(15)2/h4-6,8-9,15-17H,7,10-13H2,1-3H3
InChIKeyWKBQNQLLLKSCCQ-UHFFFAOYSA-N
MW261.41 g/mol
LogP1.97
Rot. Bonds6

About N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine

N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine (PubChem CID 79313149) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine
PubChem CID79313149
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC NameN,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine
SMILESCNCC(c1ccccc1)N(C)CC1CCCN1C
InChIInChI=1S/C16H27N3/c1-17-12-16(14-8-5-4-6-9-14)19(3)13-15-10-7-11-18(15)2/h4-6,8-9,15-17H,7,10-13H2,1-3H3
InChIKeyWKBQNQLLLKSCCQ-UHFFFAOYSA-N
XLogP1.97
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid
CID 79317422
N,N'-dimethyl-N-(1-methylpiperidin-3-yl)-1-phenylethane-1,2-diamine
CID 55084951
1-(4-ethylphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303979
1-(3-ethoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303043
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenyl-N'-propan-2-ylethane-1,2-diamine
CID 63274242
N,N'-dimethyl-1-phenyl-N-propylethane-1,2-diamine
CID 62417944
N-[(1-methylpyrrolidin-2-yl)methyl]-2-phenylpropan-1-amine
CID 103626279
1-(3,5-dimethylphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303428
3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea
CID 126432631
N,N',2-trimethyl-N'-[(1-methylpyrrolidin-2-yl)methyl]-2-phenylpropane-1,3-diamine
CID 79310034
1-methyl-3-(methylamino)-3-[(1-methylpyrrolidin-2-yl)methyl]-1-[N'-(1-phenylethyl)carbamimidoyl]urea
CID 166766677
N-methyl-N-[[(2S)-1-methylpiperidin-2-yl]methyl]aniline
CID 57253639

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine (CID 79313149) is N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine is CNCC(c1ccccc1)N(C)CC1CCCN1C.
What is the InChIKey of N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine?
The InChIKey is WKBQNQLLLKSCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-17-12-16(14-8-5-4-6-9-14)19(3)13-15-10-7-11-18(15)2/h4-6,8-9,15-17H,7,10-13H2,1-3H3.
What are the key properties of N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine?
N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine has a molecular weight of 261.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine is sourced from PubChem (CID 79313149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).