3-phenyl-N-prop-2-ynylbutan-2-amine

C13H17N — CID 115706901

IUPAC3-phenyl-N-prop-2-ynylbutan-2-amine
SMILESC#CCNC(C)C(C)c1ccccc1
InChIInChI=1S/C13H17N/c1-4-10-14-12(3)11(2)13-8-6-5-7-9-13/h1,5-9,11-12,14H,10H2,2-3H3
InChIKeyWFFSVXJBFPPPGD-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.40
Rot. Bonds4

About 3-phenyl-N-prop-2-ynylbutan-2-amine

3-phenyl-N-prop-2-ynylbutan-2-amine (PubChem CID 115706901) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-phenyl-N-prop-2-ynylbutan-2-amine.

Molecular Properties

Compound Name3-phenyl-N-prop-2-ynylbutan-2-amine
PubChem CID115706901
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-phenyl-N-prop-2-ynylbutan-2-amine
SMILESC#CCNC(C)C(C)c1ccccc1
InChIInChI=1S/C13H17N/c1-4-10-14-12(3)11(2)13-8-6-5-7-9-13/h1,5-9,11-12,14H,10H2,2-3H3
InChIKeyWFFSVXJBFPPPGD-UHFFFAOYSA-N
XLogP2.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.40
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

(2R,3R)-N-benzyl-3-phenylbutan-2-amine
CID 101198951
2-methyl-N-(3-phenylbutan-2-yl)butan-1-amine
CID 115887797
N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine
CID 115706156
N-chloro-3-phenylbutan-2-amine
CID 89161860
3,3-diphenyl-2-N-prop-2-ynylpropane-1,2-diamine
CID 107292807
3,3,3-trifluoro-1-phenyl-N-prop-2-ynylpropan-1-amine
CID 43755356
N-[(4-methoxyphenyl)-phenylmethyl]prop-2-yn-1-amine
CID 43235878
N-(1,3-dioxolan-2-ylmethyl)-3-phenylbutan-2-amine
CID 75504500
(3R)-3-(3-phenylbutan-2-ylamino)butan-1-ol
CID 103871716
2-phenyl-N-prop-2-ynylpropanamide
CID 104916558
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
2-(3-phenylbutan-2-ylamino)propane-1,3-diol
CID 115724145

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-prop-2-ynylbutan-2-amine?
The IUPAC name of 3-phenyl-N-prop-2-ynylbutan-2-amine (CID 115706901) is 3-phenyl-N-prop-2-ynylbutan-2-amine.
What is the SMILES notation for 3-phenyl-N-prop-2-ynylbutan-2-amine?
The canonical SMILES for 3-phenyl-N-prop-2-ynylbutan-2-amine is C#CCNC(C)C(C)c1ccccc1.
What is the InChIKey of 3-phenyl-N-prop-2-ynylbutan-2-amine?
The InChIKey is WFFSVXJBFPPPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-4-10-14-12(3)11(2)13-8-6-5-7-9-13/h1,5-9,11-12,14H,10H2,2-3H3.
What are the key properties of 3-phenyl-N-prop-2-ynylbutan-2-amine?
3-phenyl-N-prop-2-ynylbutan-2-amine has a molecular weight of 187.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-prop-2-ynylbutan-2-amine is sourced from PubChem (CID 115706901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).