N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline

C17H20ClN — CID 22762419

IUPACN-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline
SMILESCc1cccc(N(CCCl)C(C)c2ccccc2)c1
InChIInChI=1S/C17H20ClN/c1-14-7-6-10-17(13-14)19(12-11-18)15(2)16-8-4-3-5-9-16/h3-10,13,15H,11-12H2,1-2H3
InChIKeyMWRLSEMPZWTLFR-UHFFFAOYSA-N
MW273.81 g/mol
LogP4.80
Rot. Bonds5

About N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline

N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline (PubChem CID 22762419) has the molecular formula C17H20ClN and a molecular weight of 273.81 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline
PubChem CID22762419
Molecular FormulaC17H20ClN
Molecular Weight273.81 g/mol
Exact Mass273.13
IUPAC NameN-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline
SMILESCc1cccc(N(CCCl)C(C)c2ccccc2)c1
InChIInChI=1S/C17H20ClN/c1-14-7-6-10-17(13-14)19(12-11-18)15(2)16-8-4-3-5-9-16/h3-10,13,15H,11-12H2,1-2H3
InChIKeyMWRLSEMPZWTLFR-UHFFFAOYSA-N
XLogP4.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
CID 138396559
3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid
CID 82318339
N-benzhydryl-3-methyl-N-(3-methylphenyl)aniline
CID 154167972
N-ethyl-3-methyl-N-(1-phenoxyethyl)aniline
CID 21484944
(N-ethyl-3-methylanilino)-phenylmethanesulfonic acid
CID 54298056
2-[1-(N-ethyl-3-methylanilino)ethyl]phenol
CID 82981948
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
3-(N,3-dimethylanilino)butanoic acid
CID 82112997
3-[1-(N-butylanilino)ethyl]phenol
CID 82980304
N-(4-butan-2-ylphenyl)-3-methyl-N-phenylaniline;methane
CID 159095466
3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline
CID 166794561
(1R)-1-phenyl-N,N-bis[(1R)-1-phenylethyl]ethanamine;(1S)-1-phenyl-N,N-bis[(1S)-1-phenylethyl]ethanamine
CID 139197887

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline?
The IUPAC name of N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline (CID 22762419) is N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline.
What is the SMILES notation for N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline?
The canonical SMILES for N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline is Cc1cccc(N(CCCl)C(C)c2ccccc2)c1.
What is the InChIKey of N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline?
The InChIKey is MWRLSEMPZWTLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN/c1-14-7-6-10-17(13-14)19(12-11-18)15(2)16-8-4-3-5-9-16/h3-10,13,15H,11-12H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline?
N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline has a molecular weight of 273.81 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline is sourced from PubChem (CID 22762419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).