N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine

C19H31NO — CID 63517538

IUPACN-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(NCCOc2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C19H31NO/c1-15-8-10-17(11-9-15)20-12-13-21-18-7-5-6-16(14-18)19(2,3)4/h5-7,14-15,17,20H,8-13H2,1-4H3
InChIKeyYZRIHAFQWKKMTD-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.53
Rot. Bonds5

About N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine

N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine (PubChem CID 63517538) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine
PubChem CID63517538
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC NameN-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(NCCOc2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C19H31NO/c1-15-8-10-17(11-9-15)20-12-13-21-18-7-5-6-16(14-18)19(2,3)4/h5-7,14-15,17,20H,8-13H2,1-4H3
InChIKeyYZRIHAFQWKKMTD-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.53
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-[2-(3-ethoxyphenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 62584366
3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
N-[2-(3-fluorophenoxy)ethyl]cyclopropanamine
CID 29015732
N-[2-(3-methylphenoxy)ethyl]cyclopentanamine
CID 54798962
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]oxan-4-amine
CID 63099009
N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 63504887
N-[2-(3-phenoxyphenoxy)ethyl]cyclopropanamine
CID 62597379
N-[2-(3,5-difluorophenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 62784905
N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 65200968
2-[2-(3-tert-butylphenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976904
N-[2-(3-propoxyphenyl)ethyl]cyclopropanamine
CID 64866845
N-[3-(3-methoxyphenyl)-3-methylbutyl]cyclopropanamine
CID 81022096

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine (CID 63517538) is N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine is CC1CCC(NCCOc2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine?
The InChIKey is YZRIHAFQWKKMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-15-8-10-17(11-9-15)20-12-13-21-18-7-5-6-16(14-18)19(2,3)4/h5-7,14-15,17,20H,8-13H2,1-4H3.
What are the key properties of N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine?
N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine has a molecular weight of 289.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 63517538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).