4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline

C18H27N — CID 46193735

IUPAC4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
SMILESCC1=CC[C@H](C(C)CCNc2ccc(C)cc2)CC1
InChIInChI=1S/C18H27N/c1-14-4-8-17(9-5-14)16(3)12-13-19-18-10-6-15(2)7-11-18/h4,6-7,10-11,16-17,19H,5,8-9,12-13H2,1-3H3/t16?,17-/m0/s1
InChIKeyTVNBEJYACJRXOP-DJNXLDHESA-N
MW257.42 g/mol
LogP5.18
Rot. Bonds5

About 4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline

4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline (PubChem CID 46193735) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
PubChem CID46193735
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
SMILESCC1=CC[C@H](C(C)CCNc2ccc(C)cc2)CC1
InChIInChI=1S/C18H27N/c1-14-4-8-17(9-5-14)16(3)12-13-19-18-10-6-15(2)7-11-18/h4,6-7,10-11,16-17,19H,5,8-9,12-13H2,1-3H3/t16?,17-/m0/s1
InChIKeyTVNBEJYACJRXOP-DJNXLDHESA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
The IUPAC name of 4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline (CID 46193735) is 4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline.
What is the SMILES notation for 4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
The canonical SMILES for 4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline is CC1=CC[C@H](C(C)CCNc2ccc(C)cc2)CC1.
What is the InChIKey of 4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
The InChIKey is TVNBEJYACJRXOP-DJNXLDHESA-N. The full InChI is InChI=1S/C18H27N/c1-14-4-8-17(9-5-14)16(3)12-13-19-18-10-6-15(2)7-11-18/h4,6-7,10-11,16-17,19H,5,8-9,12-13H2,1-3H3/t16?,17-/m0/s1.
What are the key properties of 4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline has a molecular weight of 257.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline is sourced from PubChem (CID 46193735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).