(2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine

C6H15ClNOP — CID 90244124

IUPAC(2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](C)NP(C)(=O)Cl
InChIInChI=1S/C6H15ClNOP/c1-5(2)6(3)8-10(4,7)9/h5-6H,1-4H3,(H,8,9)/t6-,10?/m0/s1
InChIKeyKBHLZECBVHPNDQ-UOQJWNSWSA-N
MW183.62 g/mol
LogP2.68
Rot. Bonds3

About (2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine

(2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine (PubChem CID 90244124) has the molecular formula C6H15ClNOP and a molecular weight of 183.62 g/mol. Its IUPAC name is (2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine
PubChem CID90244124
Molecular FormulaC6H15ClNOP
Molecular Weight183.62 g/mol
Exact Mass183.06
IUPAC Name(2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](C)NP(C)(=O)Cl
InChIInChI=1S/C6H15ClNOP/c1-5(2)6(3)8-10(4,7)9/h5-6H,1-4H3,(H,8,9)/t6-,10?/m0/s1
InChIKeyKBHLZECBVHPNDQ-UOQJWNSWSA-N
XLogP2.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.62
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine?
The IUPAC name of (2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine (CID 90244124) is (2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine?
The canonical SMILES for (2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine is CC(C)[C@H](C)NP(C)(=O)Cl.
What is the InChIKey of (2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine?
The InChIKey is KBHLZECBVHPNDQ-UOQJWNSWSA-N. The full InChI is InChI=1S/C6H15ClNOP/c1-5(2)6(3)8-10(4,7)9/h5-6H,1-4H3,(H,8,9)/t6-,10?/m0/s1.
What are the key properties of (2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine?
(2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine has a molecular weight of 183.62 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[chloro(methyl)phosphoryl]-3-methylbutan-2-amine is sourced from PubChem (CID 90244124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).