4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine

C20H35N3 — CID 142304987

IUPAC4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine
SMILESC=C(NCC1CC1)C(C)C(CCCNC)NCC1=CCCC=C1
InChIInChI=1S/C20H35N3/c1-16(17(2)22-14-19-11-12-19)20(10-7-13-21-3)23-15-18-8-5-4-6-9-18/h5,8-9,16,19-23H,2,4,6-7,10-15H2,1,3H3
InChIKeyCMYIILKKAHHTJQ-UHFFFAOYSA-N
MW317.52 g/mol
LogP3.37
Rot. Bonds12

About 4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine

4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine (PubChem CID 142304987) has the molecular formula C20H35N3 and a molecular weight of 317.52 g/mol. Its IUPAC name is 4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine.

Molecular Properties

Compound Name4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine
PubChem CID142304987
Molecular FormulaC20H35N3
Molecular Weight317.52 g/mol
Exact Mass317.28
IUPAC Name4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine
SMILESC=C(NCC1CC1)C(C)C(CCCNC)NCC1=CCCC=C1
InChIInChI=1S/C20H35N3/c1-16(17(2)22-14-19-11-12-19)20(10-7-13-21-3)23-15-18-8-5-4-6-9-18/h5,8-9,16,19-23H,2,4,6-7,10-15H2,1,3H3
InChIKeyCMYIILKKAHHTJQ-UHFFFAOYSA-N
XLogP3.37
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
N-[(5Z,6E)-3-[(E)-6-amino-6-fluoro-5-methylhex-5-en-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085395
5-N-cyclopropyl-5-N-[(E)-2-[(E)-2-fluoro-3-methylidenepent-1-enyl]dec-2-enyl]-4-methylhex-5-ene-1,5-diamine
CID 126583214
3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
CID 130285114
(3E,5Z)-6-N-(1-cyclopropylpropyl)-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
CID 134187781
1-[(2Z,3Z,6E,7Z)-4-cyclopropyl-6-(fluoromethylidene)-5-methyl-2-pentan-2-ylidenenona-3,7-dienyl]-N-methylpiperidin-4-amine
CID 134593997
3-fluoro-4-N,3-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine
CID 152025024
4-[(2S)-3-butyl-2-methyl-1,2-dihydropyridin-6-yl]-N-[2-[2-(2-fluoropent-4-enyl)cyclopropyl]ethyl]butan-1-amine
CID 155204879
(4E,5Z)-4-ethylidene-3-N-[1-(3-fluoro-3-methylcyclobutyl)ethenyl]-1-N-methyl-1-N-(4-methylpent-1-en-2-yl)octa-5,7-diene-1,3-diamine
CID 165397845
N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine
CID 166734820
N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine
CID 166894940
(E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine
CID 167146945

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine?
The IUPAC name of 4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine (CID 142304987) is 4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine.
What is the SMILES notation for 4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine?
The canonical SMILES for 4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine is C=C(NCC1CC1)C(C)C(CCCNC)NCC1=CCCC=C1.
What is the InChIKey of 4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine?
The InChIKey is CMYIILKKAHHTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3/c1-16(17(2)22-14-19-11-12-19)20(10-7-13-21-3)23-15-18-8-5-4-6-9-18/h5,8-9,16,19-23H,2,4,6-7,10-15H2,1,3H3.
What are the key properties of 4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine?
4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine has a molecular weight of 317.52 g/mol, XLogP of 3.37, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine is sourced from PubChem (CID 142304987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).