N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline

C16H23NO — CID 79555117

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCC2CC3CCC2C3)c(C)c1
InChIInChI=1S/C16H23NO/c1-11-7-15(18-2)5-6-16(11)17-10-14-9-12-3-4-13(14)8-12/h5-7,12-14,17H,3-4,8-10H2,1-2H3
InChIKeyWTRLRQVRXKVJKR-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.85
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline

N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline (PubChem CID 79555117) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline
PubChem CID79555117
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCC2CC3CCC2C3)c(C)c1
InChIInChI=1S/C16H23NO/c1-11-7-15(18-2)5-6-16(11)17-10-14-9-12-3-4-13(14)8-12/h5-7,12-14,17H,3-4,8-10H2,1-2H3
InChIKeyWTRLRQVRXKVJKR-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.85
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-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylaniline
CID 79554012
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methylbenzene-1,2-diamine
CID 63689970
3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine
CID 80736084
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-4-methylaniline
CID 79554507
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-methoxybenzenesulfonamide
CID 40597436
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198185
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-3-methylaniline
CID 114252026
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 18556175
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-tert-butylaniline
CID 79551827
N-(2-bicyclo[2.2.1]heptanylmethyl)-2,4-difluoroaniline
CID 79554182
2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-methylbenzoic acid
CID 63681993
2-[1-(2-bicyclo[2.2.1]heptanylmethylamino)ethyl]-4-methoxyphenol
CID 63682765

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline (CID 79555117) is N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline is COc1ccc(NCC2CC3CCC2C3)c(C)c1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline?
The InChIKey is WTRLRQVRXKVJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-11-7-15(18-2)5-6-16(11)17-10-14-9-12-3-4-13(14)8-12/h5-7,12-14,17H,3-4,8-10H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline?
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline has a molecular weight of 245.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline is sourced from PubChem (CID 79555117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).