1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane

C16H26N2 — CID 82498363

IUPAC1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(C(C)C)cc1CN1CCCNCC1
InChIInChI=1S/C16H26N2/c1-13(2)15-6-5-14(3)16(11-15)12-18-9-4-7-17-8-10-18/h5-6,11,13,17H,4,7-10,12H2,1-3H3
InChIKeyXKXONFNDPCDAQE-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.91
Rot. Bonds3

About 1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane

1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane (PubChem CID 82498363) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
PubChem CID82498363
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(C(C)C)cc1CN1CCCNCC1
InChIInChI=1S/C16H26N2/c1-13(2)15-6-5-14(3)16(11-15)12-18-9-4-7-17-8-10-18/h5-6,11,13,17H,4,7-10,12H2,1-3H3
InChIKeyXKXONFNDPCDAQE-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane
CID 96669887
1-[(2,3-dimethyl-5-propan-2-ylphenyl)methyl]piperazine
CID 117368977
1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139
ethane;1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 142195714
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
CID 82086321
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258
1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine
CID 117424869
2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117425704
2-methyl-3-(piperazin-1-ylmethyl)-5-propan-2-yl-1H-indole
CID 95433688
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane
CID 82305364
1-methyl-4-[(2-methyl-4-propan-2-ylphenyl)methyl]piperazine
CID 153025858
2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117457896

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane (CID 82498363) is 1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane is Cc1ccc(C(C)C)cc1CN1CCCNCC1.
What is the InChIKey of 1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane?
The InChIKey is XKXONFNDPCDAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13(2)15-6-5-14(3)16(11-15)12-18-9-4-7-17-8-10-18/h5-6,11,13,17H,4,7-10,12H2,1-3H3.
What are the key properties of 1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane?
1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 82498363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).