N-butylpent-1-yn-3-amine

C9H17N — CID 57076598

IUPACN-butylpent-1-yn-3-amine
SMILESC#CC(CC)NCCCC
InChIInChI=1S/C9H17N/c1-4-7-8-10-9(5-2)6-3/h2,9-10H,4,6-8H2,1,3H3
InChIKeyXYPGWHYFXHOCDH-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.79
Rot. Bonds5

About N-butylpent-1-yn-3-amine

N-butylpent-1-yn-3-amine (PubChem CID 57076598) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is N-butylpent-1-yn-3-amine.

Molecular Properties

Compound NameN-butylpent-1-yn-3-amine
PubChem CID57076598
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC NameN-butylpent-1-yn-3-amine
SMILESC#CC(CC)NCCCC
InChIInChI=1S/C9H17N/c1-4-7-8-10-9(5-2)6-3/h2,9-10H,4,6-8H2,1,3H3
InChIKeyXYPGWHYFXHOCDH-UHFFFAOYSA-N
XLogP1.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.79
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-1-yn-3-ylheptan-1-amine
CID 106224467
N-hex-1-yn-3-yldecan-1-amine
CID 106226428
N-hex-1-yn-3-yloctan-1-amine
CID 106225987
N-[2-(3-methoxypropoxy)ethyl]pent-1-yn-3-amine
CID 106229065
N-pent-1-yn-3-ylheptan-3-amine
CID 106224922
N-[3-(oxolan-2-yl)propyl]pent-1-yn-3-amine
CID 106229517
(1S)-1-(butylamino)propan-1-ol
CID 153016894
N-butylpent-4-yn-2-amine;ethane
CID 144551076
N-hex-5-ynylheptan-3-amine
CID 103903630
N-pentyl-2-(pent-1-yn-3-ylamino)propanamide
CID 103577887
1-N'-butylpropane-1,1-diamine
CID 22184083
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine
CID 106224939

Frequently Asked Questions

What is the IUPAC name of N-butylpent-1-yn-3-amine?
The IUPAC name of N-butylpent-1-yn-3-amine (CID 57076598) is N-butylpent-1-yn-3-amine.
What is the SMILES notation for N-butylpent-1-yn-3-amine?
The canonical SMILES for N-butylpent-1-yn-3-amine is C#CC(CC)NCCCC.
What is the InChIKey of N-butylpent-1-yn-3-amine?
The InChIKey is XYPGWHYFXHOCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-4-7-8-10-9(5-2)6-3/h2,9-10H,4,6-8H2,1,3H3.
What are the key properties of N-butylpent-1-yn-3-amine?
N-butylpent-1-yn-3-amine has a molecular weight of 139.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylpent-1-yn-3-amine is sourced from PubChem (CID 57076598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).