N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine

C17H31N3 — CID 66413997

IUPACN'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine
SMILESCCn1ccc(CNCCCN(C)C2CCCCC2)c1
InChIInChI=1S/C17H31N3/c1-3-20-13-10-16(15-20)14-18-11-7-12-19(2)17-8-5-4-6-9-17/h10,13,15,17-18H,3-9,11-12,14H2,1-2H3
InChIKeyNRJGSOVOMABGIG-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.25
Rot. Bonds8

About N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine

N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine (PubChem CID 66413997) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine
PubChem CID66413997
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine
SMILESCCn1ccc(CNCCCN(C)C2CCCCC2)c1
InChIInChI=1S/C17H31N3/c1-3-20-13-10-16(15-20)14-18-11-7-12-19(2)17-8-5-4-6-9-17/h10,13,15,17-18H,3-9,11-12,14H2,1-2H3
InChIKeyNRJGSOVOMABGIG-UHFFFAOYSA-N
XLogP3.25
TPSA20.20 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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-cyclohexyl-N-[(1-ethylpyrazol-4-yl)methyl]-N'-methylpropane-1,3-diamine
CID 62127761
N'-cyclohexyl-N-[(3,5-dimethylphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 63451944
N'-cyclohexyl-N'-methyl-N-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 60733454
N'-cyclohexyl-N-[(2,6-difluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 60980291
6-[(1-ethylpyrrol-3-yl)methylamino]hexan-1-ol
CID 103270570
N'-cyclohexyl-N-[(3-fluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 60733037
5-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 119126605
N'-cyclopentyl-N'-methyl-N-propylpropane-1,3-diamine
CID 61386666
3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile
CID 60732885
N-[(6-bromo-2-pyridinyl)methyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine
CID 115938175
N-[(1-ethylpyrrol-3-yl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 66415588
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine
CID 60981096

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine (CID 66413997) is N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine is CCn1ccc(CNCCCN(C)C2CCCCC2)c1.
What is the InChIKey of N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is NRJGSOVOMABGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-3-20-13-10-16(15-20)14-18-11-7-12-19(2)17-8-5-4-6-9-17/h10,13,15,17-18H,3-9,11-12,14H2,1-2H3.
What are the key properties of N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine?
N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine has a molecular weight of 277.46 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 66413997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).