N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine

C13H24N2 — CID 123889869

IUPACN-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine
SMILESCCCN(C)CCNCC1=CC=CCC1
InChIInChI=1S/C13H24N2/c1-3-10-15(2)11-9-14-12-13-7-5-4-6-8-13/h4-5,7,14H,3,6,8-12H2,1-2H3
InChIKeyYNTORTHGHYTAGJ-UHFFFAOYSA-N
MW208.35 g/mol
LogP2.19
Rot. Bonds7

About N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine

N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine (PubChem CID 123889869) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine
PubChem CID123889869
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC NameN-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine
SMILESCCCN(C)CCNCC1=CC=CCC1
InChIInChI=1S/C13H24N2/c1-3-10-15(2)11-9-14-12-13-7-5-4-6-8-13/h4-5,7,14H,3,6,8-12H2,1-2H3
InChIKeyYNTORTHGHYTAGJ-UHFFFAOYSA-N
XLogP2.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
CID 45265695
2-(4-Methyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-amine
CID 12700151
2-(1-Methyl-1,2,3,6-tetrahydropyridin-4-yl)ethan-1-amine
CID 71757538
N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 143251444
2-[(2Z,4Z)-2-(1-fluoroethenyl)hexa-2,4-dienyl]piperazine
CID 143269798
(2Z,4Z)-9-(2-fluoro-2-methylpropyl)-6-methylidene-1,7,8,10-tetrahydropyrido[3,4-b]azocine
CID 154987711
5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-amine
CID 169033605
1-[(2,4-Difluorocyclohexa-1,3-dien-1-yl)methyl]piperazine
CID 170070494
N'-(2-cyclohexa-1,4-dien-1-ylethyl)ethane-1,2-diamine
CID 91033379
p-Dimethyl-aminobenzyldiethylamine
CID 129806686
N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine
CID 44398246
(5E)-6-fluoro-1-N,1-N,2-N-trimethyl-4-methylideneocta-5,7-diene-1,2-diamine
CID 142063945

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine?
The IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine (CID 123889869) is N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine is CCCN(C)CCNCC1=CC=CCC1.
What is the InChIKey of N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine?
The InChIKey is YNTORTHGHYTAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2/c1-3-10-15(2)11-9-14-12-13-7-5-4-6-8-13/h4-5,7,14H,3,6,8-12H2,1-2H3.
What are the key properties of N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine?
N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine has a molecular weight of 208.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 123889869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).