(2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal

C12H24N2O — CID 23519304

IUPAC(2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal
SMILESCC(C)NC1CCC(N[C@@H](C)C=O)CC1
InChIInChI=1S/C12H24N2O/c1-9(2)13-11-4-6-12(7-5-11)14-10(3)8-15/h8-14H,4-7H2,1-3H3/t10-,11?,12?/m0/s1
InChIKeyNQKVIGHUIWLPOS-UNXYVOJBSA-N
MW212.34 g/mol
LogP1.47
Rot. Bonds5

About (2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal

(2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal (PubChem CID 23519304) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is (2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal.

Molecular Properties

Compound Name(2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal
PubChem CID23519304
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name(2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal
SMILESCC(C)NC1CCC(N[C@@H](C)C=O)CC1
InChIInChI=1S/C12H24N2O/c1-9(2)13-11-4-6-12(7-5-11)14-10(3)8-15/h8-14H,4-7H2,1-3H3/t10-,11?,12?/m0/s1
InChIKeyNQKVIGHUIWLPOS-UNXYVOJBSA-N
XLogP1.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(cyclohexylamino)propanal
CID 18666973
2-(Cyclohexylamino)-2-fluoroacetaldehyde
CID 138643074
2-(4-Aminobutylamino)propanal
CID 129821291
2-(Cyclohexylamino)-2-methylpropanal
CID 11116466
2-(6-Aminohexylamino)acetaldehyde
CID 18358431
(2S)-2-amino-6-(propan-2-ylamino)hexanal
CID 18633309
6-Amino-2-(propan-2-ylamino)hexanal
CID 19882121
2-(1-Methylhexylamino)acetaldehyde
CID 20307416
2-(Hexylamino)acetaldehyde
CID 20548465
2,6-Bis(methylamino)hexanal
CID 21359132
2-Amino-6-(propan-2-ylamino)hexanal
CID 22105204
2-(Cyclohexylamino)acetaldehyde
CID 22142127

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal?
The IUPAC name of (2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal (CID 23519304) is (2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal.
What is the SMILES notation for (2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal?
The canonical SMILES for (2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal is CC(C)NC1CCC(N[C@@H](C)C=O)CC1.
What is the InChIKey of (2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal?
The InChIKey is NQKVIGHUIWLPOS-UNXYVOJBSA-N. The full InChI is InChI=1S/C12H24N2O/c1-9(2)13-11-4-6-12(7-5-11)14-10(3)8-15/h8-14H,4-7H2,1-3H3/t10-,11?,12?/m0/s1.
What are the key properties of (2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal?
(2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal has a molecular weight of 212.34 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(propan-2-ylamino)cyclohexyl]amino]propanal is sourced from PubChem (CID 23519304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).