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

C12H23N — CID 106224467

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

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

N-pent-1-yn-3-ylheptan-1-amine (PubChem CID 106224467) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-pent-1-yn-3-ylheptan-1-amine.

Molecular Properties

Compound NameN-pent-1-yn-3-ylheptan-1-amine
PubChem CID106224467
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-pent-1-yn-3-ylheptan-1-amine
SMILESC#CC(CC)NCCCCCCC
InChIInChI=1S/C12H23N/c1-4-7-8-9-10-11-13-12(5-2)6-3/h2,12-13H,4,6-11H2,1,3H3
InChIKeyKFDYUZPLWZJHPI-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-butylpent-1-yn-3-amine
CID 57076598
N-hex-1-yn-3-yldecan-1-amine
CID 106226428
N-hex-1-yn-3-yloctan-1-amine
CID 106225987
N-tridecylpentadecan-3-amine
CID 88820168
N-hexan-3-ylhexan-1-amine
CID 62117591
N-pentyl-2-(pent-1-yn-3-ylamino)propanamide
CID 103577887
N-butan-2-yldodecan-1-amine
CID 63489622
1-(hexylamino)propan-1-ol
CID 57070645
N-butan-2-ylundecan-1-amine
CID 151961423
2-(decylamino)butan-1-ol
CID 60668820
N-(1-chlorobutan-2-yl)decan-1-amine
CID 65026505
N-propan-2-ylicosan-1-amine
CID 87246132

Frequently Asked Questions

What is the IUPAC name of N-pent-1-yn-3-ylheptan-1-amine?
The IUPAC name of N-pent-1-yn-3-ylheptan-1-amine (CID 106224467) is N-pent-1-yn-3-ylheptan-1-amine.
What is the SMILES notation for N-pent-1-yn-3-ylheptan-1-amine?
The canonical SMILES for N-pent-1-yn-3-ylheptan-1-amine is C#CC(CC)NCCCCCCC.
What is the InChIKey of N-pent-1-yn-3-ylheptan-1-amine?
The InChIKey is KFDYUZPLWZJHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-4-7-8-9-10-11-13-12(5-2)6-3/h2,12-13H,4,6-11H2,1,3H3.
What are the key properties of N-pent-1-yn-3-ylheptan-1-amine?
N-pent-1-yn-3-ylheptan-1-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-1-yn-3-ylheptan-1-amine is sourced from PubChem (CID 106224467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).