(4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine

C11H18N2 — CID 163592619

IUPAC(4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine
SMILESC/C=C(\C)[C@@H]1CC=NC=C(NC)C1
InChIInChI=1S/C11H18N2/c1-4-9(2)10-5-6-13-8-11(7-10)12-3/h4,6,8,10,12H,5,7H2,1-3H3/b9-4+/t10-/m1/s1
InChIKeyGQTPFSAVHJMPIY-WXLQGSQKSA-N
MW178.28 g/mol
LogP2.49
Rot. Bonds2

About (4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine

(4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine (PubChem CID 163592619) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine.

Molecular Properties

Compound Name(4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine
PubChem CID163592619
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine
SMILESC/C=C(\C)[C@@H]1CC=NC=C(NC)C1
InChIInChI=1S/C11H18N2/c1-4-9(2)10-5-6-13-8-11(7-10)12-3/h4,6,8,10,12H,5,7H2,1-3H3/b9-4+/t10-/m1/s1
InChIKeyGQTPFSAVHJMPIY-WXLQGSQKSA-N
XLogP2.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(2E)-2-(ethylideneamino)-N,5-dimethylnona-2,8-dien-4-amine
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2-(ethylideneamino)-4-N,5-dimethylcyclohept-2-ene-1,4-diamine
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6-(6-Ethyl-3,4-dihydropyridin-4-yl)-2,3,4,4a-tetrahydroisoquinolin-8-amine
CID 89738430
(4R)-4-methyl-7-methylidene-4,6-dihydro-3H-1,6-naphthyridine
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(Z)-N-butyl-5-ethyl-7-imino-6-methylhept-3-en-4-amine
CID 91407704
2-[[(Z)-2-ethyl-5-methylhept-2-enylidene]amino]-N-methyloct-2-en-4-amine
CID 123239793
N-methyl-1-(3,4,5-trimethyl-4H-azepin-7-yl)ethanamine
CID 123368831
(E)-1-(4,5-dimethyl-3H-pyridin-4-yl)-N-methylprop-1-en-2-amine
CID 129312194
6-Piperidin-4-yl-3,4-dihydropyridine
CID 142892723
N-[(E)-2-[(2-methylcyclohepta-1,5-dien-1-yl)methylideneamino]ethenyl]but-1-en-2-amine
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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine?
The IUPAC name of (4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine (CID 163592619) is (4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine.
What is the SMILES notation for (4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine?
The canonical SMILES for (4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine is C/C=C(\C)[C@@H]1CC=NC=C(NC)C1.
What is the InChIKey of (4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine?
The InChIKey is GQTPFSAVHJMPIY-WXLQGSQKSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-9(2)10-5-6-13-8-11(7-10)12-3/h4,6,8,10,12H,5,7H2,1-3H3/b9-4+/t10-/m1/s1.
What are the key properties of (4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine?
(4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine has a molecular weight of 178.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-but-2-en-2-yl]-N-methyl-4,5-dihydro-3H-azepin-6-amine is sourced from PubChem (CID 163592619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).