(2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine

C10H15ClN2 — CID 104867783

IUPAC(2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine
SMILESC[C@@H](CN)NCc1cccc(Cl)c1
InChIInChI=1S/C10H15ClN2/c1-8(6-12)13-7-9-3-2-4-10(11)5-9/h2-5,8,13H,6-7,12H2,1H3/t8-/m0/s1
InChIKeyYCXIGBFZLJRZAE-QMMMGPOBSA-N
MW198.70 g/mol
LogP1.78
Rot. Bonds4

About (2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine

(2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine (PubChem CID 104867783) has the molecular formula C10H15ClN2 and a molecular weight of 198.70 g/mol. Its IUPAC name is (2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine
PubChem CID104867783
Molecular FormulaC10H15ClN2
Molecular Weight198.70 g/mol
Exact Mass198.09
IUPAC Name(2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine
SMILESC[C@@H](CN)NCc1cccc(Cl)c1
InChIInChI=1S/C10H15ClN2/c1-8(6-12)13-7-9-3-2-4-10(11)5-9/h2-5,8,13H,6-7,12H2,1H3/t8-/m0/s1
InChIKeyYCXIGBFZLJRZAE-QMMMGPOBSA-N
XLogP1.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-N-[(3-chlorophenyl)methyl]propan-2-amine
CID 65025963
(2R)-2-N-[(3,5-dichlorophenyl)methyl]propane-1,2-diamine
CID 104868163
N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639887
N-[(3-chlorophenyl)methyl]-2-methylpentan-3-amine
CID 61468636
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821
N-[(3-chlorophenyl)methyl]-1-(2-fluorophenyl)propan-2-amine
CID 115592336
1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine
CID 106353845
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
N-[(2S)-1-aminopropan-2-yl]-2-(3-chlorophenyl)acetamide;hydrochloride
CID 120505616
N-[(3-chlorophenyl)methyl]heptan-4-amine
CID 63476473
N-[(3-chlorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65050293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine?
The IUPAC name of (2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine (CID 104867783) is (2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine is C[C@@H](CN)NCc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine?
The InChIKey is YCXIGBFZLJRZAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15ClN2/c1-8(6-12)13-7-9-3-2-4-10(11)5-9/h2-5,8,13H,6-7,12H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine?
(2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine has a molecular weight of 198.70 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 104867783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).