1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine

C15H24ClN — CID 116952746

IUPAC1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine
SMILESCNC(CCCl)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C15H24ClN/c1-11-6-7-12(15(2,3)4)10-13(11)14(17-5)8-9-16/h6-7,10,14,17H,8-9H2,1-5H3
InChIKeyHNANJISKDNKVIA-UHFFFAOYSA-N
MW253.82 g/mol
LogP4.18
Rot. Bonds4

About 1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine

1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine (PubChem CID 116952746) has the molecular formula C15H24ClN and a molecular weight of 253.82 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine
PubChem CID116952746
Molecular FormulaC15H24ClN
Molecular Weight253.82 g/mol
Exact Mass253.16
IUPAC Name1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine
SMILESCNC(CCCl)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C15H24ClN/c1-11-6-7-12(15(2,3)4)10-13(11)14(17-5)8-9-16/h6-7,10,14,17H,8-9H2,1-5H3
InChIKeyHNANJISKDNKVIA-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.82
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene
CID 82084225
1-(5-tert-butyl-2-methylphenyl)-1-methoxy-N-methylmethanamine
CID 116961458
4-(5-tert-butyl-2-methylphenyl)-3-methylpentan-1-amine
CID 83935321
4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344
3-(2,5-dimethylphenyl)-3-(methylamino)propan-1-ol
CID 64812187
3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile
CID 116955178
4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene
CID 157217338
4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one
CID 116956060
1-(2,5-dimethylphenyl)-N-methylpentan-1-amine
CID 43483753
3-amino-1-(5-tert-butyl-2-methylphenyl)propan-1-ol
CID 82048901
1-(5-chloro-2-methylphenyl)-N-methylundecan-1-amine
CID 115845912
1-(5-chloro-2-methylphenyl)-N-methylnonan-1-amine
CID 115835500

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine?
The IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine (CID 116952746) is 1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine.
What is the SMILES notation for 1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine?
The canonical SMILES for 1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine is CNC(CCCl)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine?
The InChIKey is HNANJISKDNKVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN/c1-11-6-7-12(15(2,3)4)10-13(11)14(17-5)8-9-16/h6-7,10,14,17H,8-9H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine?
1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine has a molecular weight of 253.82 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine is sourced from PubChem (CID 116952746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).