2-bromo-N-(cycloheptylmethyl)-4-iodoaniline

C14H19BrIN — CID 114258973

IUPAC2-bromo-N-(cycloheptylmethyl)-4-iodoaniline
SMILESBrc1cc(I)ccc1NCC1CCCCCC1
InChIInChI=1S/C14H19BrIN/c15-13-9-12(16)7-8-14(13)17-10-11-5-3-1-2-4-6-11/h7-9,11,17H,1-6,10H2
InChIKeyUJOXGPHBMSOPTQ-UHFFFAOYSA-N
MW408.12 g/mol
LogP5.44
Rot. Bonds3

About 2-bromo-N-(cycloheptylmethyl)-4-iodoaniline

2-bromo-N-(cycloheptylmethyl)-4-iodoaniline (PubChem CID 114258973) has the molecular formula C14H19BrIN and a molecular weight of 408.12 g/mol. Its IUPAC name is 2-bromo-N-(cycloheptylmethyl)-4-iodoaniline.

Molecular Properties

Compound Name2-bromo-N-(cycloheptylmethyl)-4-iodoaniline
PubChem CID114258973
Molecular FormulaC14H19BrIN
Molecular Weight408.12 g/mol
Exact Mass406.97
IUPAC Name2-bromo-N-(cycloheptylmethyl)-4-iodoaniline
SMILESBrc1cc(I)ccc1NCC1CCCCCC1
InChIInChI=1S/C14H19BrIN/c15-13-9-12(16)7-8-14(13)17-10-11-5-3-1-2-4-6-11/h7-9,11,17H,1-6,10H2
InChIKeyUJOXGPHBMSOPTQ-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.12
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-Benzyl-2-bromoaniline
CID 10084034
o-bromo-N-allylaniline
CID 11287300
2-Bromo-N-cyclohexylaniline
CID 12169344
N-(cycloheptylmethyl)aniline
CID 14472298
2-bromo-N-ethyl-4-methylaniline
CID 28438392
2-bromo-N-(cyclohexylmethyl)aniline
CID 29270197
4-bromo-N-ethyl-2-propan-2-ylaniline
CID 67276877
2-bromo-N-ethyl-5-methylaniline
CID 71055565
2-bromo-4-hexyl-N-ethylaniline
CID 135121426
2-Bromo-N-(2-methylallyl)aniline
CID 60679488
4-bromo-N-(cyclohexylmethyl)-3-fluoroaniline
CID 65436454
N-[3-(2-bromophenyl)propyl]aniline
CID 83463718

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(cycloheptylmethyl)-4-iodoaniline?
The IUPAC name of 2-bromo-N-(cycloheptylmethyl)-4-iodoaniline (CID 114258973) is 2-bromo-N-(cycloheptylmethyl)-4-iodoaniline.
What is the SMILES notation for 2-bromo-N-(cycloheptylmethyl)-4-iodoaniline?
The canonical SMILES for 2-bromo-N-(cycloheptylmethyl)-4-iodoaniline is Brc1cc(I)ccc1NCC1CCCCCC1.
What is the InChIKey of 2-bromo-N-(cycloheptylmethyl)-4-iodoaniline?
The InChIKey is UJOXGPHBMSOPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrIN/c15-13-9-12(16)7-8-14(13)17-10-11-5-3-1-2-4-6-11/h7-9,11,17H,1-6,10H2.
What are the key properties of 2-bromo-N-(cycloheptylmethyl)-4-iodoaniline?
2-bromo-N-(cycloheptylmethyl)-4-iodoaniline has a molecular weight of 408.12 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(cycloheptylmethyl)-4-iodoaniline is sourced from PubChem (CID 114258973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).