N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine

C12H16N2 — CID 104807399

IUPACN-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine
SMILESCC#CCCN[C@@H](C)c1ccncc1
InChIInChI=1S/C12H16N2/c1-3-4-5-8-14-11(2)12-6-9-13-10-7-12/h6-7,9-11,14H,5,8H2,1-2H3/t11-/m0/s1
InChIKeyLHKRERVAOJXZQS-NSHDSACASA-N
MW188.27 g/mol
LogP2.15
Rot. Bonds4

About N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine

N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine (PubChem CID 104807399) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine
PubChem CID104807399
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC NameN-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine
SMILESCC#CCCN[C@@H](C)c1ccncc1
InChIInChI=1S/C12H16N2/c1-3-4-5-8-14-11(2)12-6-9-13-10-7-12/h6-7,9-11,14H,5,8H2,1-2H3/t11-/m0/s1
InChIKeyLHKRERVAOJXZQS-NSHDSACASA-N
XLogP2.15
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
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

N-[(1R)-1-(4-methylphenyl)ethyl]pent-3-yn-1-amine
CID 104807307
N-[1-(4-propylphenyl)ethyl]pent-3-yn-1-amine
CID 116642928
N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine
CID 104758095
N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine
CID 104758071
5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410148
(1S)-N-(2-methylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 104863435
N-[(1S)-1-pyridin-4-ylethyl]decan-1-amine
CID 81410025
N-(pyridin-4-ylmethyl)pent-3-yn-1-amine
CID 104806169
1-pyridin-4-ylpent-3-yn-1-amine
CID 62311977
6-[[(1R)-1-pyridin-4-ylethyl]amino]hexan-1-ol
CID 107703538
5-[[(1S)-1-pyridin-4-ylethyl]amino]pentan-1-ol
CID 81410455
2-methyl-N-(1-pyridin-4-ylethyl)butan-1-amine
CID 43202297

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine?
The IUPAC name of N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine (CID 104807399) is N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine?
The canonical SMILES for N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine is CC#CCCN[C@@H](C)c1ccncc1.
What is the InChIKey of N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine?
The InChIKey is LHKRERVAOJXZQS-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2/c1-3-4-5-8-14-11(2)12-6-9-13-10-7-12/h6-7,9-11,14H,5,8H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine?
N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine has a molecular weight of 188.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine is sourced from PubChem (CID 104807399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).