N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine

C17H27NO — CID 43771369

IUPACN-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1ccc(C(NCCCOC(C)C)C2CC2)cc1
InChIInChI=1S/C17H27NO/c1-13(2)19-12-4-11-18-17(16-9-10-16)15-7-5-14(3)6-8-15/h5-8,13,16-18H,4,9-12H2,1-3H3
InChIKeySXTHVMUJYSDLEC-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.85
Rot. Bonds8

About N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine

N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 43771369) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID43771369
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1ccc(C(NCCCOC(C)C)C2CC2)cc1
InChIInChI=1S/C17H27NO/c1-13(2)19-12-4-11-18-17(16-9-10-16)15-7-5-14(3)6-8-15/h5-8,13,16-18H,4,9-12H2,1-3H3
InChIKeySXTHVMUJYSDLEC-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclopropyl-(4-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 43771413
N-[cyclopropyl-(4-methylphenyl)methyl]-3-fluoropropan-1-amine
CID 115898727
5-[[cyclopropyl-(4-methylphenyl)methyl]amino]pentan-2-ol
CID 107270210
N-[cyclopropyl-(4-methylphenyl)methyl]-7-methyloctan-1-amine
CID 43771308
5-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-methylpentan-1-ol
CID 103911492
N-[cyclopropyl-(4-methylphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 43763166
2-cyclohexyl-N-[cyclopropyl-(4-methylphenyl)methyl]ethanamine
CID 63448573
3-butoxy-N-[cyclopropyl(phenyl)methyl]propan-1-amine
CID 115898221
N-[(4-methylcyclohexyl)-(4-methylphenyl)methyl]ethanamine
CID 55185680
N-[(4,4-dimethylcyclohexyl)-(4-methylphenyl)methyl]propan-1-amine
CID 65391838
N'-cyclopropyl-N-[cyclopropyl-(4-methylphenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103910587
3-propan-2-yloxy-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43108754

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine (CID 43771369) is N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine is Cc1ccc(C(NCCCOC(C)C)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is SXTHVMUJYSDLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(2)19-12-4-11-18-17(16-9-10-16)15-7-5-14(3)6-8-15/h5-8,13,16-18H,4,9-12H2,1-3H3.
What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 43771369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).