1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine

C21H37N3 — CID 166715240

IUPAC1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine
SMILESC=CCCCCCc1ccccc1NCCC(C)NCCCNC
InChIInChI=1S/C21H37N3/c1-4-5-6-7-8-12-20-13-9-10-14-21(20)24-18-15-19(2)23-17-11-16-22-3/h4,9-10,13-14,19,22-24H,1,5-8,11-12,15-18H2,2-3H3
InChIKeyHBLSTSZHTRNDOL-UHFFFAOYSA-N
MW331.55 g/mol
LogP4.37
Rot. Bonds15

About 1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine

1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine (PubChem CID 166715240) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine
PubChem CID166715240
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine
SMILESC=CCCCCCc1ccccc1NCCC(C)NCCCNC
InChIInChI=1S/C21H37N3/c1-4-5-6-7-8-12-20-13-9-10-14-21(20)24-18-15-19(2)23-17-11-16-22-3/h4,9-10,13-14,19,22-24H,1,5-8,11-12,15-18H2,2-3H3
InChIKeyHBLSTSZHTRNDOL-UHFFFAOYSA-N
XLogP4.37
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hept-6-enyl-N-methylaniline
CID 166715276
2-benzyl-N-hept-6-enylaniline
CID 107006464
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CID 18786509
1-hex-5-enyl-2-propylbenzene
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N-(3-thiophen-2-ylpropyl)hex-5-en-2-amine
CID 104583720
1-non-8-enylnaphthalene
CID 101304361
2-(2-nonylanilino)ethanol
CID 160982770
1-butoxy-2-non-8-enylbenzene
CID 18786588
N,2-dimethyl-N'-[(Z)-pent-3-en-2-yl]-N'-(2-pent-4-enylphenyl)propane-1,3-diamine
CID 143153357
N-(4-methoxybutan-2-yl)pent-4-en-1-amine
CID 64603427
1-(2-methylphenyl)-N-propyloct-7-en-3-amine
CID 105153242
CID 19904535
CID 19904535

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine?
The IUPAC name of 1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine (CID 166715240) is 1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine?
The canonical SMILES for 1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine is C=CCCCCCc1ccccc1NCCC(C)NCCCNC.
What is the InChIKey of 1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine?
The InChIKey is HBLSTSZHTRNDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3/c1-4-5-6-7-8-12-20-13-9-10-14-21(20)24-18-15-19(2)23-17-11-16-22-3/h4,9-10,13-14,19,22-24H,1,5-8,11-12,15-18H2,2-3H3.
What are the key properties of 1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine?
1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine has a molecular weight of 331.55 g/mol, XLogP of 4.37, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-hept-6-enylphenyl)-3-N-[3-(methylamino)propyl]butane-1,3-diamine is sourced from PubChem (CID 166715240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).