N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine

C17H27N3 — CID 145423526

IUPACN'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine
SMILESC=CC1=C(/C=C\C)C=CC(C)(NCCCNCC)C=N1
InChIInChI=1S/C17H27N3/c1-5-9-15-10-11-17(4,14-19-16(15)6-2)20-13-8-12-18-7-3/h5-6,9-11,14,18,20H,2,7-8,12-13H2,1,3-4H3/b9-5-
InChIKeyKPSHGZXLMJQTHO-UITAMQMPSA-N
MW273.42 g/mol
LogP2.99
Rot. Bonds8

About N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine

N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine (PubChem CID 145423526) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine
PubChem CID145423526
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC NameN'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine
SMILESC=CC1=C(/C=C\C)C=CC(C)(NCCCNCC)C=N1
InChIInChI=1S/C17H27N3/c1-5-9-15-10-11-17(4,14-19-16(15)6-2)20-13-8-12-18-7-3/h5-6,9-11,14,18,20H,2,7-8,12-13H2,1,3-4H3/b9-5-
InChIKeyKPSHGZXLMJQTHO-UITAMQMPSA-N
XLogP2.99
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine (CID 145423526) is N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine is C=CC1=C(/C=C\C)C=CC(C)(NCCCNCC)C=N1.
What is the InChIKey of N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine?
The InChIKey is KPSHGZXLMJQTHO-UITAMQMPSA-N. The full InChI is InChI=1S/C17H27N3/c1-5-9-15-10-11-17(4,14-19-16(15)6-2)20-13-8-12-18-7-3/h5-6,9-11,14,18,20H,2,7-8,12-13H2,1,3-4H3/b9-5-.
What are the key properties of N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine?
N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine has a molecular weight of 273.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-ethenyl-3-methyl-6-[(Z)-prop-1-enyl]azepin-3-yl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 145423526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).