[(1S)-1-(2-chlorophenyl)ethyl]cyanamide

C9H9ClN2 — CID 81378997

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]cyanamide
SMILESC[C@H](NC#N)c1ccccc1Cl
InChIInChI=1S/C9H9ClN2/c1-7(12-6-11)8-4-2-3-5-9(8)10/h2-5,7,12H,1H3/t7-/m0/s1
InChIKeyQQVVAGSQBPMQAY-ZETCQYMHSA-N
MW180.64 g/mol
LogP2.47
Rot. Bonds2

About [(1S)-1-(2-chlorophenyl)ethyl]cyanamide

[(1S)-1-(2-chlorophenyl)ethyl]cyanamide (PubChem CID 81378997) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]cyanamide.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]cyanamide
PubChem CID81378997
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]cyanamide
SMILESC[C@H](NC#N)c1ccccc1Cl
InChIInChI=1S/C9H9ClN2/c1-7(12-6-11)8-4-2-3-5-9(8)10/h2-5,7,12H,1H3/t7-/m0/s1
InChIKeyQQVVAGSQBPMQAY-ZETCQYMHSA-N
XLogP2.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl]cyanamide
CID 81378616
(1S)-1-(2-chlorophenyl)-N-methylethanamine
CID 30073865
4-[1-[1-(2-chlorophenyl)ethylamino]ethyl]benzonitrile
CID 43202684
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
CID 43181376
1-(2-chlorophenyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]ethanol
CID 81378384
5-[1-(2-chlorophenyl)ethylamino]pyridine-2-carbonitrile
CID 79840053
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 31585319
2-[1-(2-chlorophenyl)ethylamino]-6-fluorobenzonitrile
CID 43399542
(1S)-1-(2-chlorophenyl)-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]ethanamine
CID 81375605
1-(2-chlorophenyl)-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]ethanamine
CID 43767368
1-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 22483034
2-[1-(2-chlorophenyl)ethylamino]-6-methylpyridine-4-carbonitrile
CID 114766018

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]cyanamide?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]cyanamide (CID 81378997) is [(1S)-1-(2-chlorophenyl)ethyl]cyanamide.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]cyanamide?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]cyanamide is C[C@H](NC#N)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]cyanamide?
The InChIKey is QQVVAGSQBPMQAY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-7(12-6-11)8-4-2-3-5-9(8)10/h2-5,7,12H,1H3/t7-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]cyanamide?
[(1S)-1-(2-chlorophenyl)ethyl]cyanamide has a molecular weight of 180.64 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]cyanamide is sourced from PubChem (CID 81378997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).