N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide

C16H22BrNO — CID 114310257

IUPACN-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide
SMILESO=C(Nc1ccc(CCBr)cc1)C1CCCCCC1
InChIInChI=1S/C16H22BrNO/c17-12-11-13-7-9-15(10-8-13)18-16(19)14-5-3-1-2-4-6-14/h7-10,14H,1-6,11-12H2,(H,18,19)
InChIKeyNDLRWMGABUHHPV-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.53
Rot. Bonds4

About N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide

N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide (PubChem CID 114310257) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide
PubChem CID114310257
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide
SMILESO=C(Nc1ccc(CCBr)cc1)C1CCCCCC1
InChIInChI=1S/C16H22BrNO/c17-12-11-13-7-9-15(10-8-13)18-16(19)14-5-3-1-2-4-6-14/h7-10,14H,1-6,11-12H2,(H,18,19)
InChIKeyNDLRWMGABUHHPV-UHFFFAOYSA-N
XLogP4.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(bromomethyl)phenyl]cycloheptanecarboxamide
CID 113274667
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-[4-(aminomethyl)phenyl]cyclohexanecarboxamide
CID 16775689
N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106894261
N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820
N-[4-(methylaminomethyl)phenyl]cycloheptanecarboxamide
CID 106909905
N-[4-[(cyclopropylamino)methyl]phenyl]cyclohexanecarboxamide
CID 106910531
N-[4-(hydroxymethyl)phenyl]cyclobutanecarboxamide
CID 64792635
N-(4-hydroxyphenyl)cycloheptanecarboxamide
CID 62589451
2-[[2-[4-(cyclohexanecarbonylamino)phenyl]acetyl]amino]acetic acid
CID 119224306
2-[[2-[4-(cyclooctanecarbonylamino)phenyl]acetyl]amino]acetic acid
CID 120523438
N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 114310290

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide (CID 114310257) is N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide is O=C(Nc1ccc(CCBr)cc1)C1CCCCCC1.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide?
The InChIKey is NDLRWMGABUHHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-12-11-13-7-9-15(10-8-13)18-16(19)14-5-3-1-2-4-6-14/h7-10,14H,1-6,11-12H2,(H,18,19).
What are the key properties of N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide?
N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide has a molecular weight of 324.26 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide is sourced from PubChem (CID 114310257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).