N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine

C14H22ClNO — CID 115215295

IUPACN-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine
SMILESCCOc1ccc(C(C)(C)CNCCCl)cc1
InChIInChI=1S/C14H22ClNO/c1-4-17-13-7-5-12(6-8-13)14(2,3)11-16-10-9-15/h5-8,16H,4,9-11H2,1-3H3
InChIKeyMEXPGDSZNGSGNY-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.19
Rot. Bonds7

About N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine

N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine (PubChem CID 115215295) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine
PubChem CID115215295
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC NameN-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine
SMILESCCOc1ccc(C(C)(C)CNCCCl)cc1
InChIInChI=1S/C14H22ClNO/c1-4-17-13-7-5-12(6-8-13)14(2,3)11-16-10-9-15/h5-8,16H,4,9-11H2,1-3H3
InChIKeyMEXPGDSZNGSGNY-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N'-[2-(4-ethoxyphenyl)-2-methylpropyl]-N-methylmethanediamine
CID 115227480
N-(2-chloroethyl)-2-(4-ethoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 115215303
3-(4-ethoxyphenyl)-N,3-dimethylbutan-1-amine
CID 79830478
1-N-[2-(4-ethoxyphenyl)-2-methylpropyl]propane-1,2-diamine
CID 115197050
N-(azetidin-3-ylmethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine
CID 115208003
N-(3-chloropropyl)-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115216004
2-(4-ethoxyphenyl)-1-(methylamino)propan-2-ol
CID 62772806
N-ethyl-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-amine
CID 62595361
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-methylethane-1,2-diamine
CID 115196146
2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
CID 115215321
1-(tert-butylamino)-2-(4-ethoxyphenyl)propan-2-ol
CID 62773212
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine?
The IUPAC name of N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine (CID 115215295) is N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine is CCOc1ccc(C(C)(C)CNCCCl)cc1.
What is the InChIKey of N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine?
The InChIKey is MEXPGDSZNGSGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-4-17-13-7-5-12(6-8-13)14(2,3)11-16-10-9-15/h5-8,16H,4,9-11H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine?
N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 115215295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).