N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine

C17H28ClNO — CID 63485646

IUPACN-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCCCCCCOc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C17H28ClNO/c1-5-6-7-8-11-20-16-10-9-14(12-15(16)18)13-19-17(2,3)4/h9-10,12,19H,5-8,11,13H2,1-4H3
InChIKeySBNYSECLZMJORQ-UHFFFAOYSA-N
MW297.87 g/mol
LogP5.19
Rot. Bonds8

About N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine

N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 63485646) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID63485646
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCCCCCCOc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C17H28ClNO/c1-5-6-7-8-11-20-16-10-9-14(12-15(16)18)13-19-17(2,3)4/h9-10,12,19H,5-8,11,13H2,1-4H3
InChIKeySBNYSECLZMJORQ-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.87
LogP ≤ 55.19
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

2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]ethanol
CID 55219524
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
N-[(3-methoxy-4-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847727
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 55147973
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate
CID 63949713
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
1-[(3-chloro-4-pentoxyphenyl)methyl]-2-phenylhydrazine
CID 169384780
3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-methylpropanamide
CID 63058039

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine (CID 63485646) is N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine is CCCCCCOc1ccc(CNC(C)(C)C)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is SBNYSECLZMJORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-5-6-7-8-11-20-16-10-9-14(12-15(16)18)13-19-17(2,3)4/h9-10,12,19H,5-8,11,13H2,1-4H3.
What are the key properties of N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine?
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 297.87 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63485646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).