N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine

C22H30ClNO — CID 54855583

IUPACN-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
SMILESCc1ccc(C)c(OCCCC(C)(C)CNCc2ccccc2Cl)c1
InChIInChI=1S/C22H30ClNO/c1-17-10-11-18(2)21(14-17)25-13-7-12-22(3,4)16-24-15-19-8-5-6-9-20(19)23/h5-6,8-11,14,24H,7,12-13,15-16H2,1-4H3
InChIKeyWVHJXMPDUKFLJF-UHFFFAOYSA-N
MW359.94 g/mol
LogP5.93
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine

N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine (PubChem CID 54855583) has the molecular formula C22H30ClNO and a molecular weight of 359.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
PubChem CID54855583
Molecular FormulaC22H30ClNO
Molecular Weight359.94 g/mol
Exact Mass359.20
IUPAC NameN-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
SMILESCc1ccc(C)c(OCCCC(C)(C)CNCc2ccccc2Cl)c1
InChIInChI=1S/C22H30ClNO/c1-17-10-11-18(2)21(14-17)25-13-7-12-22(3,4)16-24-15-19-8-5-6-9-20(19)23/h5-6,8-11,14,24H,7,12-13,15-16H2,1-4H3
InChIKeyWVHJXMPDUKFLJF-UHFFFAOYSA-N
XLogP5.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.94
LogP ≤ 55.93
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-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine
CID 54855433
3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline
CID 54855580
2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855832
5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 142458019
5-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-2,2-dimethylpentan-1-amine
CID 114148941
4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855693
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline
CID 54855614
2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene
CID 178183376
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 106869881
N-[(2,5-dimethylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204385
N-[3-(2-chloro-5-methylphenoxy)propyl]aniline
CID 62597720

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine (CID 54855583) is N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine is Cc1ccc(C)c(OCCCC(C)(C)CNCc2ccccc2Cl)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine?
The InChIKey is WVHJXMPDUKFLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO/c1-17-10-11-18(2)21(14-17)25-13-7-12-22(3,4)16-24-15-19-8-5-6-9-20(19)23/h5-6,8-11,14,24H,7,12-13,15-16H2,1-4H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine?
N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine has a molecular weight of 359.94 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine is sourced from PubChem (CID 54855583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).