3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine

C12H25ClN2O — CID 65024909

IUPAC3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine
SMILESCC(Cl)CCNCC1CN(C(C)C)CCO1
InChIInChI=1S/C12H25ClN2O/c1-10(2)15-6-7-16-12(9-15)8-14-5-4-11(3)13/h10-12,14H,4-9H2,1-3H3
InChIKeyNWJKOIBENNSFAF-UHFFFAOYSA-N
MW248.80 g/mol
LogP1.70
Rot. Bonds6

About 3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine

3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine (PubChem CID 65024909) has the molecular formula C12H25ClN2O and a molecular weight of 248.80 g/mol. Its IUPAC name is 3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine
PubChem CID65024909
Molecular FormulaC12H25ClN2O
Molecular Weight248.80 g/mol
Exact Mass248.17
IUPAC Name3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine
SMILESCC(Cl)CCNCC1CN(C(C)C)CCO1
InChIInChI=1S/C12H25ClN2O/c1-10(2)15-6-7-16-12(9-15)8-14-5-4-11(3)13/h10-12,14H,4-9H2,1-3H3
InChIKeyNWJKOIBENNSFAF-UHFFFAOYSA-N
XLogP1.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine
CID 64535316
2,2,2-trifluoro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine
CID 64532686
4-[(4-propan-2-ylmorpholin-2-yl)methylamino]butanoic acid
CID 64534544
N-[(4-propan-2-ylmorpholin-2-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 106325494
2-N,2-N-dimethyl-1-N-[(4-propan-2-ylmorpholin-2-yl)methyl]propane-1,2-diamine
CID 64535121
N'-cyclopentyl-N'-methyl-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethane-1,2-diamine
CID 64534517
2-(2,4-dichlorophenyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine
CID 64535306
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(4-propan-2-ylmorpholin-2-yl)methanamine
CID 65244123
2-(2-fluorophenyl)-N-[(4-propan-2-ylmorpholin-2-yl)methyl]ethanamine
CID 64534692
1-[[(4-propan-2-ylmorpholin-2-yl)methylamino]methyl]cyclopentan-1-ol
CID 65109049
2-methyl-3-[[(4-propan-2-ylmorpholin-2-yl)methylamino]methyl]oxolan-3-ol
CID 106101133
4-[[(4-propan-2-ylmorpholin-2-yl)methylamino]methyl]oxan-4-ol
CID 81130459

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine?
The IUPAC name of 3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine (CID 65024909) is 3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine.
What is the SMILES notation for 3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine?
The canonical SMILES for 3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine is CC(Cl)CCNCC1CN(C(C)C)CCO1.
What is the InChIKey of 3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine?
The InChIKey is NWJKOIBENNSFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClN2O/c1-10(2)15-6-7-16-12(9-15)8-14-5-4-11(3)13/h10-12,14H,4-9H2,1-3H3.
What are the key properties of 3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine?
3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine has a molecular weight of 248.80 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-propan-2-ylmorpholin-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 65024909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).