N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline

C19H24ClNO — CID 54564571

IUPACN-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline
SMILESCCCCN(CCOCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C19H24ClNO/c1-2-3-12-21(19-11-7-10-18(20)15-19)13-14-22-16-17-8-5-4-6-9-17/h4-11,15H,2-3,12-14,16H2,1H3
InChIKeyZSXJEXJCMJEPJX-UHFFFAOYSA-N
MW317.86 g/mol
LogP5.16
Rot. Bonds9

About N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline

N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline (PubChem CID 54564571) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline
PubChem CID54564571
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC NameN-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline
SMILESCCCCN(CCOCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C19H24ClNO/c1-2-3-12-21(19-11-7-10-18(20)15-19)13-14-22-16-17-8-5-4-6-9-17/h4-11,15H,2-3,12-14,16H2,1H3
InChIKeyZSXJEXJCMJEPJX-UHFFFAOYSA-N
XLogP5.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.86
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-3-chloro-N-phenylaniline
CID 23348476
3-chloro-N,N-bis(2-phenylethyl)aniline
CID 3851845
N-butyl-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 164933283
butoxymethylbenzene;ethane
CID 145341806
lithium;butoxymethylbenzene;hydride
CID 175482454
6-bromo-N,N-bis(2-phenylmethoxyethyl)naphthalen-2-amine
CID 69315378
2-(N-butylanilino)-1-(3-chlorophenyl)ethanone
CID 64585605
butoxymethylbenzene;phenylmethanamine
CID 142079106
3-(aminomethyl)-N-butyl-N-propylaniline
CID 143588323
3-chloro-N,N-bis(2-ethenoxyethyl)aniline
CID 22336314
2-[3-(dibutylamino)phenyl]ethanol
CID 101199746
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline?
The IUPAC name of N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline (CID 54564571) is N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline.
What is the SMILES notation for N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline?
The canonical SMILES for N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline is CCCCN(CCOCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline?
The InChIKey is ZSXJEXJCMJEPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-2-3-12-21(19-11-7-10-18(20)15-19)13-14-22-16-17-8-5-4-6-9-17/h4-11,15H,2-3,12-14,16H2,1H3.
What are the key properties of N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline?
N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline has a molecular weight of 317.86 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-(2-phenylmethoxyethyl)aniline is sourced from PubChem (CID 54564571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).