N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine

C11H21N3 — CID 142095769

IUPACN'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)CC1CC=CC=NC1
InChIInChI=1S/C11H21N3/c1-12-7-8-14(2)10-11-5-3-4-6-13-9-11/h3-4,6,11-12H,5,7-10H2,1-2H3
InChIKeyISLOJKCZBFTAAU-UHFFFAOYSA-N
MW195.31 g/mol
LogP0.78
Rot. Bonds5

About N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine

N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine (PubChem CID 142095769) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine
PubChem CID142095769
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC NameN'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)CC1CC=CC=NC1
InChIInChI=1S/C11H21N3/c1-12-7-8-14(2)10-11-5-3-4-6-13-9-11/h3-4,6,11-12H,5,7-10H2,1-2H3
InChIKeyISLOJKCZBFTAAU-UHFFFAOYSA-N
XLogP0.78
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydropyridin-3-yl)-N-methylethanamine
CID 123156694
N',N'-dimethyl-N-[[4-(methyliminomethyl)cyclohexa-2,4-dien-1-yl]methyl]ethane-1,2-diamine
CID 135270501
(5Z,8Z)-3-methyl-N-propyl-4,7-dihydro-2H-azecin-3-amine
CID 142041410
N'-[(3-methyl-2,3-dihydropyridin-2-yl)methyl]butane-1,4-diamine
CID 156421148
N-ethyl-2-methylpropan-1-amine;(Z)-N-methylpent-2-en-1-imine
CID 169113613
N'-ethyl-N'-[(E)-2-ethyl-4-ethyliminobut-2-enyl]-N-methylethane-1,2-diamine
CID 142339777

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine (CID 142095769) is N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine is CNCCN(C)CC1CC=CC=NC1.
What is the InChIKey of N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine?
The InChIKey is ISLOJKCZBFTAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-12-7-8-14(2)10-11-5-3-4-6-13-9-11/h3-4,6,11-12H,5,7-10H2,1-2H3.
What are the key properties of N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine?
N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine has a molecular weight of 195.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-azepin-3-ylmethyl)-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 142095769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).