N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride

C13H14ClNO — CID 10823679

IUPACN-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride
SMILESC#CCN(C(=O)Cl)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C13H14ClNO/c1-3-9-15(13(14)16)11(2)10-12-7-5-4-6-8-12/h1,4-8,11H,9-10H2,2H3/t11-/m0/s1
InChIKeyYRXLAQDCUGDOOP-NSHDSACASA-N
MW235.71 g/mol
LogP2.91
Rot. Bonds4

About N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride

N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride (PubChem CID 10823679) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride.

Molecular Properties

Compound NameN-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride
PubChem CID10823679
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC NameN-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride
SMILESC#CCN(C(=O)Cl)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C13H14ClNO/c1-3-9-15(13(14)16)11(2)10-12-7-5-4-6-8-12/h1,4-8,11H,9-10H2,2H3/t11-/m0/s1
InChIKeyYRXLAQDCUGDOOP-NSHDSACASA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate
CID 10756211
N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
CID 167430953
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
[(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene
CID 175784116
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
2-[1-phenylpropan-2-yl(prop-2-ynyl)amino]ethanol
CID 76605629
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate
CID 72806893
N-(2-cyanoethyl)-N-(1-phenylpropan-2-yl)acetamide
CID 6421727
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87600437
(2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902454
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-phenylpropan-2-yl]amino]acetic acid
CID 57126897
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride?
The IUPAC name of N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride (CID 10823679) is N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride.
What is the SMILES notation for N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride?
The canonical SMILES for N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride is C#CCN(C(=O)Cl)[C@@H](C)Cc1ccccc1.
What is the InChIKey of N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride?
The InChIKey is YRXLAQDCUGDOOP-NSHDSACASA-N. The full InChI is InChI=1S/C13H14ClNO/c1-3-9-15(13(14)16)11(2)10-12-7-5-4-6-8-12/h1,4-8,11H,9-10H2,2H3/t11-/m0/s1.
What are the key properties of N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride?
N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride has a molecular weight of 235.71 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride is sourced from PubChem (CID 10823679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).