N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine

C14H22ClNO — CID 65445752

IUPACN-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
SMILESCOc1ccc(CCN(CCCl)C(C)C)cc1
InChIInChI=1S/C14H22ClNO/c1-12(2)16(11-9-15)10-8-13-4-6-14(17-3)7-5-13/h4-7,12H,8-11H2,1-3H3
InChIKeyAYBPUKMHKIAFOL-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.19
Rot. Bonds7

About N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine

N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine (PubChem CID 65445752) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
PubChem CID65445752
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC NameN-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
SMILESCOc1ccc(CCN(CCCl)C(C)C)cc1
InChIInChI=1S/C14H22ClNO/c1-12(2)16(11-9-15)10-8-13-4-6-14(17-3)7-5-13/h4-7,12H,8-11H2,1-3H3
InChIKeyAYBPUKMHKIAFOL-UHFFFAOYSA-N
XLogP3.19
TPSA12.47 Ų
H-Bond Donors
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 ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine
CID 18416854
N'-hydroxy-3-[2-(4-methoxyphenyl)ethyl-propan-2-ylamino]propanimidamide
CID 77069695
1-(2-chloroethyl)-4-methoxybenzene;2-(4-methoxyphenyl)ethanol
CID 159394766
2-N-[2-(4-methoxyphenyl)ethyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924846
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine
CID 83188272
2-[2-(4-methoxyphenyl)ethyl-methylamino]-3-methylbutan-1-ol
CID 115137771
N-[(4-methoxyphenyl)methyl]-3-methyl-N-(2-phenylethyl)butan-1-amine
CID 175631821
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913768
1-(difluoromethoxy)-4-[2-(4-methoxyphenyl)ethyl]benzene
CID 19436013
1-(3,4-dimethylpentyl)-4-methoxybenzene
CID 90900770
2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254684

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine?
The IUPAC name of N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine (CID 65445752) is N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine is COc1ccc(CCN(CCCl)C(C)C)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine?
The InChIKey is AYBPUKMHKIAFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-12(2)16(11-9-15)10-8-13-4-6-14(17-3)7-5-13/h4-7,12H,8-11H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine?
N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine has a molecular weight of 255.79 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine is sourced from PubChem (CID 65445752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).