4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine

C18H27BrN2 — CID 115400614

IUPAC4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C18H27BrN2/c1-17(2)12-8-9-18(3,11-12)16(17)20-14-10-13(19)6-7-15(14)21(4)5/h6-7,10,12,16,20H,8-9,11H2,1-5H3/t12-,16?,18+/m0/s1
InChIKeyWKHBGYXNTRSDMQ-GPYKOTTCSA-N
MW351.33 g/mol
LogP5.14
Rot. Bonds3

About 4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine

4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine (PubChem CID 115400614) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine
PubChem CID115400614
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C18H27BrN2/c1-17(2)12-8-9-18(3,11-12)16(17)20-14-10-13(19)6-7-15(14)21(4)5/h6-7,10,12,16,20H,8-9,11H2,1-5H3/t12-,16?,18+/m0/s1
InChIKeyWKHBGYXNTRSDMQ-GPYKOTTCSA-N
XLogP5.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine (CID 115400614) is 4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine is CN(C)c1ccc(Br)cc1NC1C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of 4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine?
The InChIKey is WKHBGYXNTRSDMQ-GPYKOTTCSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-17(2)12-8-9-18(3,11-12)16(17)20-14-10-13(19)6-7-15(14)21(4)5/h6-7,10,12,16,20H,8-9,11H2,1-5H3/t12-,16?,18+/m0/s1.
What are the key properties of 4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine?
4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine has a molecular weight of 351.33 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine is sourced from PubChem (CID 115400614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).