N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline

C16H25BrN2 — CID 79559813

IUPACN-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline
SMILESCc1ccc(NC(C)CC2CCCCCN2)cc1Br
InChIInChI=1S/C16H25BrN2/c1-12-7-8-15(11-16(12)17)19-13(2)10-14-6-4-3-5-9-18-14/h7-8,11,13-14,18-19H,3-6,9-10H2,1-2H3
InChIKeyDFFRJJCYHLATEJ-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.48
Rot. Bonds4

About N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline

N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline (PubChem CID 79559813) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline.

Molecular Properties

Compound NameN-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline
PubChem CID79559813
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC NameN-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline
SMILESCc1ccc(NC(C)CC2CCCCCN2)cc1Br
InChIInChI=1S/C16H25BrN2/c1-12-7-8-15(11-16(12)17)19-13(2)10-14-6-4-3-5-9-18-14/h7-8,11,13-14,18-19H,3-6,9-10H2,1-2H3
InChIKeyDFFRJJCYHLATEJ-UHFFFAOYSA-N
XLogP4.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549743
3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79537317
4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540717
4-bromo-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79767439
N-[1-(azepan-2-yl)propan-2-yl]-4-chloroaniline
CID 79553516
N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline
CID 79552971
4-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)-3-(trifluoromethyl)aniline
CID 79540658
3-fluoro-5-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79537051
3-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540116
4-ethyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549376
N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline
CID 79560872
N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline
CID 107788121

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline?
The IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline (CID 79559813) is N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline.
What is the SMILES notation for N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline?
The canonical SMILES for N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline is Cc1ccc(NC(C)CC2CCCCCN2)cc1Br.
What is the InChIKey of N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline?
The InChIKey is DFFRJJCYHLATEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-12-7-8-15(11-16(12)17)19-13(2)10-14-6-4-3-5-9-18-14/h7-8,11,13-14,18-19H,3-6,9-10H2,1-2H3.
What are the key properties of N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline?
N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline has a molecular weight of 325.29 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline is sourced from PubChem (CID 79559813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).