N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine

C19H30N2 — CID 22251709

IUPACN,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine
SMILESC#CC1(NCCCNC2(C#C)CCCCC2)CCCCC1
InChIInChI=1S/C19H30N2/c1-3-18(12-7-5-8-13-18)20-16-11-17-21-19(4-2)14-9-6-10-15-19/h1-2,20-21H,5-17H2
InChIKeyRVGRMHBNCRHUDU-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.23
Rot. Bonds6

About N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine

N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine (PubChem CID 22251709) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine
PubChem CID22251709
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC NameN,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine
SMILESC#CC1(NCCCNC2(C#C)CCCCC2)CCCCC1
InChIInChI=1S/C19H30N2/c1-3-18(12-7-5-8-13-18)20-16-11-17-21-19(4-2)14-9-6-10-15-19/h1-2,20-21H,5-17H2
InChIKeyRVGRMHBNCRHUDU-UHFFFAOYSA-N
XLogP3.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropylamino)cyclohexane-1-carbonitrile
CID 28702725
N-tert-butyl-1-ethynylcyclopentan-1-amine
CID 130011487
N-ethyl-N'-(1-methylcyclohexyl)propane-1,3-diamine
CID 62835794
N-butyl-1-ethylcyclohexan-1-amine
CID 163975014
1-[(pent-4-ynylamino)methyl]cyclohexan-1-ol
CID 115664087
1-ethynyl-N-[(2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]cyclohexan-1-amine
CID 56662559
1-bromo-1-ethynylcyclohexane
CID 12617762
N-decyl-1-methylcyclohexan-1-amine
CID 63491392
N-(1-ethynylcyclohexyl)acridin-9-amine
CID 10017698
N-(1-ethynylcyclohexyl)-1-methylpiperidine-4-carboxamide
CID 58597773
1-(1-ethynylcyclohexyl)-3-phenylurea
CID 2806516
4-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide
CID 134103778

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine?
The IUPAC name of N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine (CID 22251709) is N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine.
What is the SMILES notation for N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine?
The canonical SMILES for N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine is C#CC1(NCCCNC2(C#C)CCCCC2)CCCCC1.
What is the InChIKey of N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine?
The InChIKey is RVGRMHBNCRHUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-3-18(12-7-5-8-13-18)20-16-11-17-21-19(4-2)14-9-6-10-15-19/h1-2,20-21H,5-17H2.
What are the key properties of N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine?
N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine has a molecular weight of 286.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-ethynylcyclohexyl)propane-1,3-diamine is sourced from PubChem (CID 22251709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).