(2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal

C17H26N2O — CID 173308162

IUPAC(2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal
SMILESCc1ccccc1CNN(C1CCCCC1)[C@@H](C)C=O
InChIInChI=1S/C17H26N2O/c1-14-8-6-7-9-16(14)12-18-19(15(2)13-20)17-10-4-3-5-11-17/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3/t15-/m0/s1
InChIKeyCJYYVOHRDYPEPS-HNNXBMFYSA-N
MW274.41 g/mol
LogP3.22
Rot. Bonds6

About (2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal

(2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal (PubChem CID 173308162) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal.

Molecular Properties

Compound Name(2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal
PubChem CID173308162
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal
SMILESCc1ccccc1CNN(C1CCCCC1)[C@@H](C)C=O
InChIInChI=1S/C17H26N2O/c1-14-8-6-7-9-16(14)12-18-19(15(2)13-20)17-10-4-3-5-11-17/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3/t15-/m0/s1
InChIKeyCJYYVOHRDYPEPS-HNNXBMFYSA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal?
The IUPAC name of (2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal (CID 173308162) is (2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal.
What is the SMILES notation for (2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal?
The canonical SMILES for (2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal is Cc1ccccc1CNN(C1CCCCC1)[C@@H](C)C=O.
What is the InChIKey of (2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal?
The InChIKey is CJYYVOHRDYPEPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-8-6-7-9-16(14)12-18-19(15(2)13-20)17-10-4-3-5-11-17/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal?
(2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal has a molecular weight of 274.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclohexyl-[(2-methylphenyl)methylamino]amino]propanal is sourced from PubChem (CID 173308162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).