4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine

C18H35N3 — CID 58598922

IUPAC4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine
SMILESCCCCN(CCCC)CCCNC1C=C(C)C(N)=CC1
InChIInChI=1S/C18H35N3/c1-4-6-12-21(13-7-5-2)14-8-11-20-17-9-10-18(19)16(3)15-17/h10,15,17,20H,4-9,11-14,19H2,1-3H3
InChIKeyINORSQWGUCVVQG-UHFFFAOYSA-N
MW293.50 g/mol
LogP3.43
Rot. Bonds11

About 4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine

4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine (PubChem CID 58598922) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is 4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine
PubChem CID58598922
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine
SMILESCCCCN(CCCC)CCCNC1C=C(C)C(N)=CC1
InChIInChI=1S/C18H35N3/c1-4-6-12-21(13-7-5-2)14-8-11-20-17-9-10-18(19)16(3)15-17/h10,15,17,20H,4-9,11-14,19H2,1-3H3
InChIKeyINORSQWGUCVVQG-UHFFFAOYSA-N
XLogP3.43
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 53.43
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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Related Compounds

(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
CID 88576759
(E)-N-ethyl-1-[(2S,6S)-6-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-3-methylidene-2,6-dihydro-1H-pyridin-2-yl]-N-methylbut-2-en-2-amine
CID 89789243
4-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-2,5-dimethyl-N-(2,2,2-trifluoroethyl)hex-4-en-2-amine
CID 129083846
(E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine
CID 142190245
3-ethyl-2-[[[(5Z,7Z)-8-fluoro-6,7-dimethylocta-5,7-dien-3-yl]amino]methyl]-N-prop-1-en-2-ylcyclopenta-1,3-dien-1-amine
CID 169956088
(4E,6Z)-5-N-fluoro-1-N-methyl-5-N-[(3Z,5Z)-4-methylhepta-3,5-dienyl]octa-4,6-diene-1,5-diamine
CID 174256450
(1Z,3Z,5E,7Z,13Z,15E,17Z)-5,20-diethyl-4,9,10,14,15,19,21-heptamethyl-21,22-diazatricyclo[16.2.1.18,11]docosa-1,3,5,7,9,13,15,17,19-nonaene-3,13-diamine
CID 146037613
(1Z,3Z,5E,7Z,13Z,15E,17Z)-4,5,9,10,14,15,19,20,22-nonamethyl-21,22-diazatricyclo[16.2.1.18,11]docosa-1,3,5,7,9,13,15,17,19-nonaene-3,13-diamine
CID 168355690
N'-[(3Z)-4-fluoro-3-prop-1-en-2-ylhexa-1,3,5-trien-2-yl]propane-1,3-diamine
CID 143520895
N,N-Dibutyl-N'-(1,5,9-trimethyl-deca-4,8-dienyl)-propane-1,3-diamine
CID 6480535
1-N,1-N-diethylcyclohexa-3,5-diene-1,3-diamine
CID 21525081
2-(1,2-dimethyl-2H-pyridin-6-yl)ethanamine
CID 21695882

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine (CID 58598922) is 4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine is CCCCN(CCCC)CCCNC1C=C(C)C(N)=CC1.
What is the InChIKey of 4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine?
The InChIKey is INORSQWGUCVVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-4-6-12-21(13-7-5-2)14-8-11-20-17-9-10-18(19)16(3)15-17/h10,15,17,20H,4-9,11-14,19H2,1-3H3.
What are the key properties of 4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine?
4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine has a molecular weight of 293.50 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dibutylamino)propyl]-6-methylcyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 58598922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).