(2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine

C17H30N2O2 — CID 28730363

IUPAC(2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
SMILESCOc1ccc(OC)c(CNC[C@H](CC(C)C)N(C)C)c1
InChIInChI=1S/C17H30N2O2/c1-13(2)9-15(19(3)4)12-18-11-14-10-16(20-5)7-8-17(14)21-6/h7-8,10,13,15,18H,9,11-12H2,1-6H3/t15-/m0/s1
InChIKeyNVGWHDVYONIDSL-HNNXBMFYSA-N
MW294.44 g/mol
LogP2.77
Rot. Bonds9

About (2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine

(2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine (PubChem CID 28730363) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
PubChem CID28730363
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name(2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
SMILESCOc1ccc(OC)c(CNC[C@H](CC(C)C)N(C)C)c1
InChIInChI=1S/C17H30N2O2/c1-13(2)9-15(19(3)4)12-18-11-14-10-16(20-5)7-8-17(14)21-6/h7-8,10,13,15,18H,9,11-12H2,1-6H3/t15-/m0/s1
InChIKeyNVGWHDVYONIDSL-HNNXBMFYSA-N
XLogP2.77
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N,2-N,4-trimethyl-1-N-[(3,4,5-trimethoxyphenyl)methyl]pentane-1,2-diamine
CID 75871522
2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254449
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine
CID 111879249
1-[(2,5-dimethoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119235
(1R)-1-(2,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]ethanol
CID 94809006
1-[(2,5-dimethoxyphenyl)methylamino]propan-2-yl acetate
CID 82532880
1-[(2,5-dimethoxyphenyl)methylamino]pentan-2-ol
CID 111118852
2-N,2-N,4-trimethyl-1-N-[(2,4,5-trifluorophenyl)methyl]pentane-1,2-diamine
CID 103792523
1-N-[(4-ethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 43096585
1-N-[(2-methoxy-5-methylphenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43431597
1-(2,5-dimethoxyphenyl)-4-methylpentan-2-amine
CID 62755079
N'-[(2,5-dimethoxyphenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 115199991

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of (2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine (CID 28730363) is (2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine is COc1ccc(OC)c(CNC[C@H](CC(C)C)N(C)C)c1.
What is the InChIKey of (2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
The InChIKey is NVGWHDVYONIDSL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-13(2)9-15(19(3)4)12-18-11-14-10-16(20-5)7-8-17(14)21-6/h7-8,10,13,15,18H,9,11-12H2,1-6H3/t15-/m0/s1.
What are the key properties of (2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
(2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine has a molecular weight of 294.44 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 28730363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).