2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline

C17H29ClN2 — CID 107869294

IUPAC2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline
SMILESCC(C)CCN(CCC(C)C)Cc1ccc(Cl)cc1N
InChIInChI=1S/C17H29ClN2/c1-13(2)7-9-20(10-8-14(3)4)12-15-5-6-16(18)11-17(15)19/h5-6,11,13-14H,7-10,12,19H2,1-4H3
InChIKeyWSMYIXVFLJMQFI-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.82
Rot. Bonds8

About 2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline

2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline (PubChem CID 107869294) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is 2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline
PubChem CID107869294
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC Name2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline
SMILESCC(C)CCN(CCC(C)C)Cc1ccc(Cl)cc1N
InChIInChI=1S/C17H29ClN2/c1-13(2)7-9-20(10-8-14(3)4)12-15-5-6-16(18)11-17(15)19/h5-6,11,13-14H,7-10,12,19H2,1-4H3
InChIKeyWSMYIXVFLJMQFI-UHFFFAOYSA-N
XLogP4.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2,4-dichlorophenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 55002707
4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline
CID 107870160
2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile
CID 62100231
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide
CID 55037491
3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline
CID 107869377
3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline
CID 107869299
4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile
CID 107869790
5-chloro-2-(propan-2-ylsulfanylmethyl)aniline
CID 62100769
2-(2-aminopropyl)-5-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 114861536
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107878711
5-chloro-2-[(N-methylanilino)methyl]aniline
CID 62100206

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline?
The IUPAC name of 2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline (CID 107869294) is 2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline.
What is the SMILES notation for 2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline?
The canonical SMILES for 2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline is CC(C)CCN(CCC(C)C)Cc1ccc(Cl)cc1N.
What is the InChIKey of 2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline?
The InChIKey is WSMYIXVFLJMQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-13(2)7-9-20(10-8-14(3)4)12-15-5-6-16(18)11-17(15)19/h5-6,11,13-14H,7-10,12,19H2,1-4H3.
What are the key properties of 2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline?
2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline has a molecular weight of 296.89 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline is sourced from PubChem (CID 107869294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).