N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine

C13H19Cl2NO — CID 18416854

IUPACN,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)N(CCCl)CCCl)cc1
InChIInChI=1S/C13H19Cl2NO/c1-11(16(9-7-14)10-8-15)12-3-5-13(17-2)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyQZPCOIZZKYRYQH-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.54
Rot. Bonds7

About N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine

N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine (PubChem CID 18416854) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine
PubChem CID18416854
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC NameN,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)N(CCCl)CCCl)cc1
InChIInChI=1S/C13H19Cl2NO/c1-11(16(9-7-14)10-8-15)12-3-5-13(17-2)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyQZPCOIZZKYRYQH-UHFFFAOYSA-N
XLogP3.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.54
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-(2-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 65445752
N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
CID 138396559
2-[[(1R)-1-(4-methoxyphenyl)ethyl]-methylamino]acetaldehyde
CID 165107258
1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 125465408
N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane
CID 144529374
1-(4-methoxyphenyl)-N-methyl-N-(trimethylsilylmethyl)ethanamine
CID 15113037
1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene
CID 86112435
1-[chloro(methoxy)methyl]-4-methoxybenzene
CID 15657443
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
1-[(1R,2S)-1,2-dibromopropyl]-4-methoxybenzene
CID 101388569
1-(1-chloro-2-methylpropyl)-4-methoxybenzene
CID 61081165
(2R)-1,1-bis(4-methoxyphenyl)propan-2-ol
CID 91746525

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine?
The IUPAC name of N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine (CID 18416854) is N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine?
The canonical SMILES for N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine is COc1ccc(C(C)N(CCCl)CCCl)cc1.
What is the InChIKey of N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine?
The InChIKey is QZPCOIZZKYRYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-11(16(9-7-14)10-8-15)12-3-5-13(17-2)6-4-12/h3-6,11H,7-10H2,1-2H3.
What are the key properties of N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine?
N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine has a molecular weight of 276.21 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 18416854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).