1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine

C17H31N3 — CID 142192333

IUPAC1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine
SMILESCCCCN(C)C(C)CCN(C)C1=CCC=C(N)C=C1
InChIInChI=1S/C17H31N3/c1-5-6-13-19(3)15(2)12-14-20(4)17-9-7-8-16(18)10-11-17/h8-11,15H,5-7,12-14,18H2,1-4H3
InChIKeyCFKTYMWGGCHULB-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.12
Rot. Bonds8

About 1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine

1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine (PubChem CID 142192333) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine.

Molecular Properties

Compound Name1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine
PubChem CID142192333
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine
SMILESCCCCN(C)C(C)CCN(C)C1=CCC=C(N)C=C1
InChIInChI=1S/C17H31N3/c1-5-6-13-19(3)15(2)12-14-20(4)17-9-7-8-16(18)10-11-17/h8-11,15H,5-7,12-14,18H2,1-4H3
InChIKeyCFKTYMWGGCHULB-UHFFFAOYSA-N
XLogP3.12
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,2-N-di(propan-2-yl)cyclohepta-1,3,5-triene-1,2-diamine
CID 100978369
2-(1-methyl-2H-pyridin-6-yl)ethanamine
CID 17953340
1-N,1-N-diethylcyclohexa-3,5-diene-1,3-diamine
CID 21525081
2-(1,2-dimethyl-2H-pyridin-6-yl)ethanamine
CID 21695882
3-(2-methyl-2H-pyridin-1-yl)propan-1-amine
CID 21850067
(4E)-5-N,5-N-diethyl-2-N-methylhepta-4,6-diene-2,5-diamine
CID 87113234
5-[(1Z)-buta-1,3-dienyl]-1-methyl-2,3-dihydropyrrol-4-amine
CID 89012401
2-N-ethyl-2-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine
CID 89038774
2-N-cyclohexa-2,4-dien-1-yl-2-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine
CID 89086841
N'-cyclohexa-1,5-dien-1-yl-N'-methylpropane-1,3-diamine
CID 89157374
(E,2Z)-1-N-butyl-1-N-methyl-2-prop-2-enylidenepent-3-ene-1,3-diamine
CID 89450150
(2Z,6Z,8Z)-2,3-bis(ethenyl)-4-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-5,10-dihydro-1H-1,4-diazecine
CID 89975476

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine?
The IUPAC name of 1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine (CID 142192333) is 1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine.
What is the SMILES notation for 1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine?
The canonical SMILES for 1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine is CCCCN(C)C(C)CCN(C)C1=CCC=C(N)C=C1.
What is the InChIKey of 1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine?
The InChIKey is CFKTYMWGGCHULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-5-6-13-19(3)15(2)12-14-20(4)17-9-7-8-16(18)10-11-17/h8-11,15H,5-7,12-14,18H2,1-4H3.
What are the key properties of 1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine?
1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine has a molecular weight of 277.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[butyl(methyl)amino]butyl]-1-N-methylcyclohepta-2,4,7-triene-1,4-diamine is sourced from PubChem (CID 142192333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).