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

C18H27N — CID 46193738

IUPACN-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
SMILESCC1=CC[C@H](C(C)CCN(C)c2ccccc2)CC1
InChIInChI=1S/C18H27N/c1-15-9-11-17(12-10-15)16(2)13-14-19(3)18-7-5-4-6-8-18/h4-9,16-17H,10-14H2,1-3H3/t16?,17-/m0/s1
InChIKeyHBKZUXMEQSTDEX-DJNXLDHESA-N
MW257.42 g/mol
LogP4.90
Rot. Bonds5

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

N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline (PubChem CID 46193738) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline.

Molecular Properties

Compound NameN-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
PubChem CID46193738
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC NameN-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
SMILESCC1=CC[C@H](C(C)CCN(C)c2ccccc2)CC1
InChIInChI=1S/C18H27N/c1-15-9-11-17(12-10-15)16(2)13-14-19(3)18-7-5-4-6-8-18/h4-9,16-17H,10-14H2,1-3H3/t16?,17-/m0/s1
InChIKeyHBKZUXMEQSTDEX-DJNXLDHESA-N
XLogP4.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
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 N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
The IUPAC name of N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline (CID 46193738) is N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline.
What is the SMILES notation for N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
The canonical SMILES for N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline is CC1=CC[C@H](C(C)CCN(C)c2ccccc2)CC1.
What is the InChIKey of N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
The InChIKey is HBKZUXMEQSTDEX-DJNXLDHESA-N. The full InChI is InChI=1S/C18H27N/c1-15-9-11-17(12-10-15)16(2)13-14-19(3)18-7-5-4-6-8-18/h4-9,16-17H,10-14H2,1-3H3/t16?,17-/m0/s1.
What are the key properties of N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline?
N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline has a molecular weight of 257.42 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline is sourced from PubChem (CID 46193738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).