N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline

C18H29NO — CID 54799314

IUPACN-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1ccc(NCC2CCCCC2)cc1
InChIInChI=1S/C18H29NO/c1-15(2)12-13-20-18-10-8-17(9-11-18)19-14-16-6-4-3-5-7-16/h8-11,15-16,19H,3-7,12-14H2,1-2H3
InChIKeyOSNCVHDWKIVMTQ-UHFFFAOYSA-N
MW275.44 g/mol
LogP5.10
Rot. Bonds7

About N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline

N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline (PubChem CID 54799314) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline
PubChem CID54799314
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC NameN-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline
SMILESCC(C)CCOc1ccc(NCC2CCCCC2)cc1
InChIInChI=1S/C18H29NO/c1-15(2)12-13-20-18-10-8-17(9-11-18)19-14-16-6-4-3-5-7-16/h8-11,15-16,19H,3-7,12-14H2,1-2H3
InChIKeyOSNCVHDWKIVMTQ-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(cyclohexylmethyl)-4-propan-2-yloxyaniline
CID 28969668
4-butan-2-yloxy-N-(cyclohexylmethyl)aniline
CID 54802779
N-(cyclobutylmethyl)-4-propan-2-yloxyaniline
CID 65458952
3-[4-(cyclohexylmethylamino)phenoxy]propanamide
CID 43676559
4-(3-methylbutoxy)-N-(2-piperidin-1-ylethyl)aniline
CID 54807041
N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline
CID 54807391
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]methyl]ethanamine
CID 63450563
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]acetamide
CID 54786775
4-(cyclooctylmethylamino)phenol
CID 53404225
N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 54799891
N-cyclopentyl-4-(3-methylbutoxy)benzamide
CID 4948351
3-butoxy-N-(cyclohexylmethyl)aniline
CID 54800630

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline?
The IUPAC name of N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline (CID 54799314) is N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline.
What is the SMILES notation for N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline?
The canonical SMILES for N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline is CC(C)CCOc1ccc(NCC2CCCCC2)cc1.
What is the InChIKey of N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline?
The InChIKey is OSNCVHDWKIVMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-15(2)12-13-20-18-10-8-17(9-11-18)19-14-16-6-4-3-5-7-16/h8-11,15-16,19H,3-7,12-14H2,1-2H3.
What are the key properties of N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline?
N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline has a molecular weight of 275.44 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-4-(3-methylbutoxy)aniline is sourced from PubChem (CID 54799314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).