N-pent-1-yn-3-ylheptan-3-amine

C12H23N — CID 106224922

IUPACN-pent-1-yn-3-ylheptan-3-amine
SMILESC#CC(CC)NC(CC)CCCC
InChIInChI=1S/C12H23N/c1-5-9-10-12(8-4)13-11(6-2)7-3/h2,11-13H,5,7-10H2,1,3-4H3
InChIKeyRUNMCWVEKOLHSE-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.96
Rot. Bonds7

About N-pent-1-yn-3-ylheptan-3-amine

N-pent-1-yn-3-ylheptan-3-amine (PubChem CID 106224922) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-pent-1-yn-3-ylheptan-3-amine.

Molecular Properties

Compound NameN-pent-1-yn-3-ylheptan-3-amine
PubChem CID106224922
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-pent-1-yn-3-ylheptan-3-amine
SMILESC#CC(CC)NC(CC)CCCC
InChIInChI=1S/C12H23N/c1-5-9-10-12(8-4)13-11(6-2)7-3/h2,11-13H,5,7-10H2,1,3-4H3
InChIKeyRUNMCWVEKOLHSE-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-hex-5-yn-3-ylheptan-3-amine
CID 115723674
methyl 2-(pent-1-yn-3-ylamino)hexanoate
CID 103577889
5-methyl-N-pent-1-yn-3-ylheptan-3-amine
CID 106225174
N-butylpent-1-yn-3-amine
CID 57076598
2-N-hex-1-yn-3-ylbutane-1,2-diamine
CID 106228269
N-nonan-5-ylnonan-5-amine
CID 86205180
2-N-but-3-yn-2-ylhexane-1,2-diamine
CID 114415959
N-pent-1-yn-3-ylheptan-1-amine
CID 106224467
N-hex-5-ynylheptan-3-amine
CID 103903630
N-heptan-3-ylthiohydroxylamine
CID 89209295
2-(hexan-3-ylamino)butanenitrile
CID 62118190
N-pentyl-2-(pent-1-yn-3-ylamino)propanamide
CID 103577887

Frequently Asked Questions

What is the IUPAC name of N-pent-1-yn-3-ylheptan-3-amine?
The IUPAC name of N-pent-1-yn-3-ylheptan-3-amine (CID 106224922) is N-pent-1-yn-3-ylheptan-3-amine.
What is the SMILES notation for N-pent-1-yn-3-ylheptan-3-amine?
The canonical SMILES for N-pent-1-yn-3-ylheptan-3-amine is C#CC(CC)NC(CC)CCCC.
What is the InChIKey of N-pent-1-yn-3-ylheptan-3-amine?
The InChIKey is RUNMCWVEKOLHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-5-9-10-12(8-4)13-11(6-2)7-3/h2,11-13H,5,7-10H2,1,3-4H3.
What are the key properties of N-pent-1-yn-3-ylheptan-3-amine?
N-pent-1-yn-3-ylheptan-3-amine has a molecular weight of 181.32 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-1-yn-3-ylheptan-3-amine is sourced from PubChem (CID 106224922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).