4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline

C16H25ClN2 — CID 115554840

IUPAC4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline
SMILESCc1cc(N)c(Cl)cc1N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H25ClN2/c1-11-9-14(18)13(17)10-15(11)19-7-5-12(6-8-19)16(2,3)4/h9-10,12H,5-8,18H2,1-4H3
InChIKeyVLXCHFDNQYNIHL-UHFFFAOYSA-N
MW280.84 g/mol
LogP4.49
Rot. Bonds1

About 4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline

4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline (PubChem CID 115554840) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline.

Molecular Properties

Compound Name4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline
PubChem CID115554840
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline
SMILESCc1cc(N)c(Cl)cc1N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H25ClN2/c1-11-9-14(18)13(17)10-15(11)19-7-5-12(6-8-19)16(2,3)4/h9-10,12H,5-8,18H2,1-4H3
InChIKeyVLXCHFDNQYNIHL-UHFFFAOYSA-N
XLogP4.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 54.49
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

4-(azocan-1-yl)-2-chloro-5-methylaniline
CID 113334138
1-(4-amino-5-chloro-2-methylphenyl)-3-methylpiperidin-4-ol
CID 114677683
2,5-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166062363
2-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methylaniline
CID 113334206
2-chloro-4-(3-methoxy-4-methylpiperidin-1-yl)-5-methylaniline
CID 102955583
[4-(4-tert-butylpiperidin-1-yl)-3-chlorophenyl]methanamine
CID 63088019
4-(4-tert-butylpiperidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine
CID 103552997
[1-(4-amino-5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 21105355
5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline
CID 114048327
4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione
CID 113334383
[2-(4-tert-butylpiperidin-1-yl)-6-chlorophenyl]methanamine
CID 62091270
1-(4-amino-5-chloro-2-methylphenyl)-3-methylpyrrolidin-3-ol
CID 103355186

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline?
The IUPAC name of 4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline (CID 115554840) is 4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline.
What is the SMILES notation for 4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline?
The canonical SMILES for 4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline is Cc1cc(N)c(Cl)cc1N1CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline?
The InChIKey is VLXCHFDNQYNIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-11-9-14(18)13(17)10-15(11)19-7-5-12(6-8-19)16(2,3)4/h9-10,12H,5-8,18H2,1-4H3.
What are the key properties of 4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline?
4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline has a molecular weight of 280.84 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylpiperidin-1-yl)-2-chloro-5-methylaniline is sourced from PubChem (CID 115554840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).