1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine

C13H23N3 — CID 142941284

IUPAC1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine
SMILESCCN(CC(C)NC)C1=NC=CC(C)=CC1
InChIInChI=1S/C13H23N3/c1-5-16(10-12(3)14-4)13-7-6-11(2)8-9-15-13/h6,8-9,12,14H,5,7,10H2,1-4H3
InChIKeyUNDGOJBJKHTUCY-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.18
Rot. Bonds4

About 1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine

1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine (PubChem CID 142941284) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine
PubChem CID142941284
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine
SMILESCCN(CC(C)NC)C1=NC=CC(C)=CC1
InChIInChI=1S/C13H23N3/c1-5-16(10-12(3)14-4)13-7-6-11(2)8-9-15-13/h6,8-9,12,14H,5,7,10H2,1-4H3
InChIKeyUNDGOJBJKHTUCY-UHFFFAOYSA-N
XLogP2.18
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-5-methyl-3H-azepin-2-amine
CID 12218538
3-methyl-2-piperazin-1-yl-3H-azepine
CID 56612312
2-piperazin-1-yl-3H-azepine
CID 57155137
6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
CID 90126466
2-(3-Methylpiperazin-1-yl)-3,4-dihydroazocine
CID 123782633
2-(4,5-dihydro-1H-imidazol-2-yl)-1,2-dihydropyridine
CID 129304100
6-ethyl-2-piperazin-1-yl-3H-azepine
CID 132001988
6-methyl-N-prop-1-en-2-yl-3H-azepin-2-amine
CID 134286809
7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine
CID 138711198
2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile
CID 139325057
2-[(2E,4Z)-2-methylhepta-2,4-dienyl]-4,5-dihydro-1H-imidazole;molecular hydrogen
CID 142160651
(E)-[(4E)-2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-ethylidene-1H-imidazol-5-ylidene]methanamine;propan-2-amine
CID 142874797

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine?
The IUPAC name of 1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine (CID 142941284) is 1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine?
The canonical SMILES for 1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine is CCN(CC(C)NC)C1=NC=CC(C)=CC1.
What is the InChIKey of 1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine?
The InChIKey is UNDGOJBJKHTUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-5-16(10-12(3)14-4)13-7-6-11(2)8-9-15-13/h6,8-9,12,14H,5,7,10H2,1-4H3.
What are the key properties of 1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine?
1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine has a molecular weight of 221.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine is sourced from PubChem (CID 142941284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).