N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine

C19H28IN — CID 71454157

IUPACN-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine
SMILESCN(Cc1ccc(I)cc1)CC1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C19H28IN/c1-18(2)15-9-10-19(18,3)16(11-15)13-21(4)12-14-5-7-17(20)8-6-14/h5-8,15-16H,9-13H2,1-4H3/t15-,16?,19+/m1/s1
InChIKeyKNVBEUMTQORZCV-LQUOLJLFSA-N
MW397.34 g/mol
LogP5.19
Rot. Bonds4

About N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine

N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine (PubChem CID 71454157) has the molecular formula C19H28IN and a molecular weight of 397.34 g/mol. Its IUPAC name is N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine.

Molecular Properties

Compound NameN-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine
PubChem CID71454157
Molecular FormulaC19H28IN
Molecular Weight397.34 g/mol
Exact Mass397.13
IUPAC NameN-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine
SMILESCN(Cc1ccc(I)cc1)CC1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C19H28IN/c1-18(2)15-9-10-19(18,3)16(11-15)13-21(4)12-14-5-7-17(20)8-6-14/h5-8,15-16H,9-13H2,1-4H3/t15-,16?,19+/m1/s1
InChIKeyKNVBEUMTQORZCV-LQUOLJLFSA-N
XLogP5.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.34
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine?
The IUPAC name of N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine (CID 71454157) is N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine.
What is the SMILES notation for N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine?
The canonical SMILES for N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine is CN(Cc1ccc(I)cc1)CC1C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine?
The InChIKey is KNVBEUMTQORZCV-LQUOLJLFSA-N. The full InChI is InChI=1S/C19H28IN/c1-18(2)15-9-10-19(18,3)16(11-15)13-21(4)12-14-5-7-17(20)8-6-14/h5-8,15-16H,9-13H2,1-4H3/t15-,16?,19+/m1/s1.
What are the key properties of N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine?
N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine has a molecular weight of 397.34 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)methyl]-N-methyl-1-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanamine is sourced from PubChem (CID 71454157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).