1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine

C22H42N2 — CID 167073405

IUPAC1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine
SMILESC=C(CCN(C1CCCCC1)C1CCCCC1)NCCCCCC
InChIInChI=1S/C22H42N2/c1-3-4-5-12-18-23-20(2)17-19-24(21-13-8-6-9-14-21)22-15-10-7-11-16-22/h21-23H,2-19H2,1H3
InChIKeyHKZMWVOUTSURRM-UHFFFAOYSA-N
MW334.59 g/mol
LogP6.03
Rot. Bonds11

About 1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine

1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine (PubChem CID 167073405) has the molecular formula C22H42N2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine
PubChem CID167073405
Molecular FormulaC22H42N2
Molecular Weight334.59 g/mol
Exact Mass334.33
IUPAC Name1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine
SMILESC=C(CCN(C1CCCCC1)C1CCCCC1)NCCCCCC
InChIInChI=1S/C22H42N2/c1-3-4-5-12-18-23-20(2)17-19-24(21-13-8-6-9-14-21)22-15-10-7-11-16-22/h21-23H,2-19H2,1H3
InChIKeyHKZMWVOUTSURRM-UHFFFAOYSA-N
XLogP6.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 56.03
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

3-(dicyclohexylamino)-N-[6-[3-(dicyclohexylamino)propanoylamino]hexyl]propanamide
CID 164764560
N-cyclohexyl-N-hexadecylcyclohexanamine
CID 20533826
N-cyclohexyl-N-octadecylcyclohexanamine
CID 154102011
3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine
CID 167073154
N-hexyloct-1-en-2-amine
CID 169110016
1-(dicyclohexylamino)-5-(dioctadecylamino)pentan-3-one
CID 177429349
N-butylhept-1-en-2-amine
CID 170620308
3-[cycloheptyl(methylsulfonyl)amino]-N-pentylpropanamide
CID 113141017
N'-cycloheptyl-N-hexyl-N'-methylethane-1,2-diamine
CID 63503548
N'-cyclohexyl-N'-ethyl-N-hexylethane-1,2-diamine
CID 63501797
3-butyl-1,1-dicyclohexylthiourea
CID 5219078
N-hept-1-en-2-yl-6-methylheptan-1-amine
CID 155148528

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine?
The IUPAC name of 1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine (CID 167073405) is 1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine.
What is the SMILES notation for 1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine?
The canonical SMILES for 1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine is C=C(CCN(C1CCCCC1)C1CCCCC1)NCCCCCC.
What is the InChIKey of 1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine?
The InChIKey is HKZMWVOUTSURRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2/c1-3-4-5-12-18-23-20(2)17-19-24(21-13-8-6-9-14-21)22-15-10-7-11-16-22/h21-23H,2-19H2,1H3.
What are the key properties of 1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine?
1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine has a molecular weight of 334.59 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine is sourced from PubChem (CID 167073405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).