2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine

C16H25N3 — CID 91290535

IUPAC2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine
SMILESCCCC=C(C=CC1=C(C)CN=C(CN)C=C1)CN
InChIInChI=1S/C16H25N3/c1-3-4-5-14(10-17)6-7-15-8-9-16(11-18)19-12-13(15)2/h5-9H,3-4,10-12,17-18H2,1-2H3
InChIKeyRVHCORFAZTXBDI-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.51
Rot. Bonds6

About 2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine

2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine (PubChem CID 91290535) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine.

Molecular Properties

Compound Name2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine
PubChem CID91290535
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine
SMILESCCCC=C(C=CC1=C(C)CN=C(CN)C=C1)CN
InChIInChI=1S/C16H25N3/c1-3-4-5-14(10-17)6-7-15-8-9-16(11-18)19-12-13(15)2/h5-9H,3-4,10-12,17-18H2,1-2H3
InChIKeyRVHCORFAZTXBDI-UHFFFAOYSA-N
XLogP2.51
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z,6E)-6-ethyl-9,9,9-trifluoro-2,5-dimethylidene-8-methyliminonona-3,6-dien-1-amine
CID 144306539
(3E,6E)-6-ethyl-4-fluoro-2,5-dimethylidene-8-methyliminonona-3,6-dien-1-amine
CID 144306564
(3Z,6E)-6-ethyl-9,9,9-trifluoro-2,5-dimethylidene-8-methyliminonona-3,6-dien-1-amine
CID 144306540
3,7-dimethyl-2H-azepine
CID 118552740
(7E)-4-methyl-N-prop-2-enylundeca-1,4,7,9-tetraen-3-imine
CID 123519696
(3Z)-5-methyl-3-[(propan-2-ylideneamino)methyl]hepta-3,5-dien-2-imine
CID 123559099
2-methanimidoyl-N-methylcyclohepta-2,4,6-trien-1-imine
CID 123712431
4,7-dimethyl-2H-azepine
CID 123748953
(4E,6E,8Z)-5,6,9-trimethyl-8-[(propan-2-ylideneamino)methylidene]deca-4,6,9-trien-3-imine
CID 123989743
1-(2H-azepin-6-yl)ethanimine
CID 124014371
(3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine
CID 126593773
(5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine
CID 126763419

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine?
The IUPAC name of 2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine (CID 91290535) is 2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine.
What is the SMILES notation for 2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine?
The canonical SMILES for 2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine is CCCC=C(C=CC1=C(C)CN=C(CN)C=C1)CN.
What is the InChIKey of 2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine?
The InChIKey is RVHCORFAZTXBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-3-4-5-14(10-17)6-7-15-8-9-16(11-18)19-12-13(15)2/h5-9H,3-4,10-12,17-18H2,1-2H3.
What are the key properties of 2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine?
2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine has a molecular weight of 259.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-(aminomethyl)-3-methyl-2H-azepin-4-yl]ethenyl]hex-2-en-1-amine is sourced from PubChem (CID 91290535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).