4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine

C16H31N3 — CID 58598920

IUPAC4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine
SMILESCCN(CC)CCCC(C)NC1C=C(C)C(N)=CC1
InChIInChI=1S/C16H31N3/c1-5-19(6-2)11-7-8-14(4)18-15-9-10-16(17)13(3)12-15/h10,12,14-15,18H,5-9,11,17H2,1-4H3
InChIKeyXNEWKBJUDJWZBH-UHFFFAOYSA-N
MW265.44 g/mol
LogP2.65
Rot. Bonds8

About 4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine

4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine (PubChem CID 58598920) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine
PubChem CID58598920
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine
SMILESCCN(CC)CCCC(C)NC1C=C(C)C(N)=CC1
InChIInChI=1S/C16H31N3/c1-5-19(6-2)11-7-8-14(4)18-15-9-10-16(17)13(3)12-15/h10,12,14-15,18H,5-9,11,17H2,1-4H3
InChIKeyXNEWKBJUDJWZBH-UHFFFAOYSA-N
XLogP2.65
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine
CID 89179384
(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
(2S,8aS)-N-ethyl-2-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-N-methyl-1,2,8,8a-tetrahydroquinolin-7-amine
CID 121321850
(3E,5Z,7Z)-3-ethylidene-N-(2-fluoroethyl)-5,7-dimethyl-4-methylidenenona-1,5,7-trien-2-amine
CID 130349581
(Z)-3-(2-fluoro-6-methyl-1,2-dihydropyridin-5-yl)pent-3-en-1-amine
CID 134604072
(1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine
CID 138626041
(1Z,3E)-1-[1-methyl-4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-2H-pyridin-2-yl]-3-(trifluoromethyl)penta-1,3-dien-1-amine
CID 138626042
(1Z,3E,4Z)-3-(aminomethylidene)-2-[(Z)-but-1-enyl]-4-(2-fluoro-3-methylbut-2-enylidene)-1-N,5-N,5-N-trimethylhexa-1,5-diene-1,5-diamine
CID 146345901
(2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine
CID 154987711
1-N'-[1-[(6Z)-6-[(3Z,4Z)-3-ethylidenehepta-4,6-dienylidene]-4-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl]ethenyl]propane-1,1-diamine
CID 156075533
1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine
CID 166750191
6-fluoro-N,2-dimethyl-3,4,7,8-tetrahydro-1H-isoquinolin-7-amine
CID 166951480

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine (CID 58598920) is 4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine is CCN(CC)CCCC(C)NC1C=C(C)C(N)=CC1.
What is the InChIKey of 4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine?
The InChIKey is XNEWKBJUDJWZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-5-19(6-2)11-7-8-14(4)18-15-9-10-16(17)13(3)12-15/h10,12,14-15,18H,5-9,11,17H2,1-4H3.
What are the key properties of 4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine?
4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine has a molecular weight of 265.44 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 58598920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).