4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline

C16H27ClN2 — CID 79583045

IUPAC4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline
SMILESCCC(CC)N(Cc1cc(Cl)ccc1N)CC(C)C
InChIInChI=1S/C16H27ClN2/c1-5-15(6-2)19(10-12(3)4)11-13-9-14(17)7-8-16(13)18/h7-9,12,15H,5-6,10-11,18H2,1-4H3
InChIKeyAVESDPOFTLEQPI-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.57
Rot. Bonds7

About 4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline

4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline (PubChem CID 79583045) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is 4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline
PubChem CID79583045
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline
SMILESCCC(CC)N(Cc1cc(Cl)ccc1N)CC(C)C
InChIInChI=1S/C16H27ClN2/c1-5-15(6-2)19(10-12(3)4)11-13-9-14(17)7-8-16(13)18/h7-9,12,15H,5-6,10-11,18H2,1-4H3
InChIKeyAVESDPOFTLEQPI-UHFFFAOYSA-N
XLogP4.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.57
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

2-[(2-amino-5-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 79582552
4-chloro-2-propylaniline
CID 23348961
N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methylpropyl)pentan-3-amine
CID 79484205
4-chloro-2-(3-methylbutylsulfinylmethyl)aniline
CID 107753972
2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid
CID 115462976
N,N-bis(2-methylpropyl)pentan-3-amine
CID 20735455
[4-chloro-2-[2-methylpropyl(pentan-3-yl)amino]phenyl]methanol
CID 114845738
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(2-methylpropyl)pentan-3-amine
CID 79483242
2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline
CID 107869294
3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 79490942
N-[(6-chloro-2-pyridinyl)methyl]-N-(2-methylpropyl)pentan-3-amine
CID 79484120
4-chloro-2-(propan-2-ylsulfinylmethyl)aniline
CID 79583038

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline?
The IUPAC name of 4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline (CID 79583045) is 4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline.
What is the SMILES notation for 4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline?
The canonical SMILES for 4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline is CCC(CC)N(Cc1cc(Cl)ccc1N)CC(C)C.
What is the InChIKey of 4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline?
The InChIKey is AVESDPOFTLEQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-5-15(6-2)19(10-12(3)4)11-13-9-14(17)7-8-16(13)18/h7-9,12,15H,5-6,10-11,18H2,1-4H3.
What are the key properties of 4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline?
4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline has a molecular weight of 282.86 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline is sourced from PubChem (CID 79583045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).