1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine

C11H18N2 — CID 123236699

IUPAC1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine
SMILESCCC1=CC(C(C)NC)=CN=CC1
InChIInChI=1S/C11H18N2/c1-4-10-5-6-13-8-11(7-10)9(2)12-3/h6-9,12H,4-5H2,1-3H3
InChIKeyDMBURTRIZJDOQL-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.29
Rot. Bonds3

About 1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine

1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine (PubChem CID 123236699) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine
PubChem CID123236699
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine
SMILESCCC1=CC(C(C)NC)=CN=CC1
InChIInChI=1S/C11H18N2/c1-4-10-5-6-13-8-11(7-10)9(2)12-3/h6-9,12H,4-5H2,1-3H3
InChIKeyDMBURTRIZJDOQL-UHFFFAOYSA-N
XLogP2.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(6-fluoro-3H-azepin-4-yl)ethyl]-2-methylpropan-2-amine
CID 172338512
N-methyl-5-azatricyclo[9.4.0.03,8]pentadeca-1,3,5,8,10,12,14-heptaen-2-amine
CID 57230838
2-(2,5-Dihydropyridin-4-yl)-1,2-dihydropyridine
CID 68653775
(3Z,5E)-N,4,6-trimethyl-9-methyliminonona-3,5-dien-5-amine
CID 89390271
3-(1-iminopropan-2-ylidene)-N,4-dimethyloct-4-en-2-amine
CID 90968257
1,2,8,8a-Tetrahydro-1,6-naphthyridine
CID 91065138
N-[3-(4-methyl-3H-azepin-7-yl)propyl]cyclopropanamine
CID 91432445
N,2,5-trimethyl-4-(propan-2-ylideneamino)cyclohepta-2,4,6-trien-1-amine
CID 130374676
N-butan-2-yl-5-prop-1-en-2-yl-3H-pyrrol-4-amine
CID 134478810
N-(3H-azepin-5-ylmethyl)propan-2-amine
CID 137512128
(3Z,6E)-7-(ethylideneamino)-N,6-dimethyl-2,5-dimethylidenehepta-3,6-dien-1-amine
CID 138480695
(4Z,6E)-2-methylidene-9-methylimino-N-propan-2-yl-4-[(Z)-prop-1-enyl]nona-4,6-dien-1-amine
CID 138528196

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine?
The IUPAC name of 1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine (CID 123236699) is 1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine.
What is the SMILES notation for 1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine?
The canonical SMILES for 1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine is CCC1=CC(C(C)NC)=CN=CC1.
What is the InChIKey of 1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine?
The InChIKey is DMBURTRIZJDOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-10-5-6-13-8-11(7-10)9(2)12-3/h6-9,12H,4-5H2,1-3H3.
What are the key properties of 1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine?
1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine has a molecular weight of 178.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3H-azepin-6-yl)-N-methylethanamine is sourced from PubChem (CID 123236699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).