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

C16H25BrN2 — CID 79552971

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

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

N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline (PubChem CID 79552971) 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]-2-bromo-4-methylaniline.

Molecular Properties

Compound NameN-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline
PubChem CID79552971
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC NameN-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline
SMILESCc1ccc(NC(C)CC2CCCCCN2)c(Br)c1
InChIInChI=1S/C16H25BrN2/c1-12-7-8-16(15(17)10-12)19-13(2)11-14-6-4-3-5-9-18-14/h7-8,10,13-14,18-19H,3-6,9,11H2,1-2H3
InChIKeyGXGUDAOVZHBYBB-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

2-methoxy-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79539126
N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline
CID 107788121
2-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540004
2,6-dibromo-4-methyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540891
N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline
CID 79559813
4-bromo-2-fluoro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549522
2,4-dibromo-5-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 103411701
2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540045
4-bromo-2-ethyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 81292262
4-[1-(azepan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
CID 79541323
2-bromo-5-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 107633006
4-bromo-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79538410

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline?
The IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline (CID 79552971) is N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline.
What is the SMILES notation for N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline?
The canonical SMILES for N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline is Cc1ccc(NC(C)CC2CCCCCN2)c(Br)c1.
What is the InChIKey of N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline?
The InChIKey is GXGUDAOVZHBYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-12-7-8-16(15(17)10-12)19-13(2)11-14-6-4-3-5-9-18-14/h7-8,10,13-14,18-19H,3-6,9,11H2,1-2H3.
What are the key properties of N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline?
N-[1-(azepan-2-yl)propan-2-yl]-2-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]-2-bromo-4-methylaniline is sourced from PubChem (CID 79552971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).