N-pent-4-ynylheptan-2-amine

C12H23N — CID 115724834

IUPACN-pent-4-ynylheptan-2-amine
SMILESC#CCCCNC(C)CCCCC
InChIInChI=1S/C12H23N/c1-4-6-8-10-12(3)13-11-9-7-5-2/h2,12-13H,4,6-11H2,1,3H3
InChIKeyBEZSQRDWSHLZPH-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.96
Rot. Bonds8

About N-pent-4-ynylheptan-2-amine

N-pent-4-ynylheptan-2-amine (PubChem CID 115724834) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-pent-4-ynylheptan-2-amine.

Molecular Properties

Compound NameN-pent-4-ynylheptan-2-amine
PubChem CID115724834
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-pent-4-ynylheptan-2-amine
SMILESC#CCCCNC(C)CCCCC
InChIInChI=1S/C12H23N/c1-4-6-8-10-12(3)13-11-9-7-5-2/h2,12-13H,4,6-11H2,1,3H3
InChIKeyBEZSQRDWSHLZPH-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-pent-4-ynylpentan-2-amine
CID 115724855
N-heptan-2-ylheptan-1-amine
CID 43572726
N-octan-2-ylnonan-1-amine
CID 63491715
N-heptan-2-yldodecan-1-amine
CID 63491878
N-butylundecan-2-amine
CID 90035852
N-octan-2-ylundecan-1-amine
CID 150124606
3-(pent-4-ynylamino)butan-1-ol
CID 115977666
(2R)-N-prop-2-ynylheptan-2-amine;hydrochloride
CID 18667076
N-ethyloct-7-yn-2-amine
CID 64503782
N-propylnonan-2-amine
CID 43129664
N-butylpent-4-yn-2-amine;ethane
CID 144551076
N-butan-2-yl-N'-heptan-2-ylethane-1,2-diamine
CID 61465971

Frequently Asked Questions

What is the IUPAC name of N-pent-4-ynylheptan-2-amine?
The IUPAC name of N-pent-4-ynylheptan-2-amine (CID 115724834) is N-pent-4-ynylheptan-2-amine.
What is the SMILES notation for N-pent-4-ynylheptan-2-amine?
The canonical SMILES for N-pent-4-ynylheptan-2-amine is C#CCCCNC(C)CCCCC.
What is the InChIKey of N-pent-4-ynylheptan-2-amine?
The InChIKey is BEZSQRDWSHLZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-4-6-8-10-12(3)13-11-9-7-5-2/h2,12-13H,4,6-11H2,1,3H3.
What are the key properties of N-pent-4-ynylheptan-2-amine?
N-pent-4-ynylheptan-2-amine has a molecular weight of 181.32 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-ynylheptan-2-amine is sourced from PubChem (CID 115724834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).