1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane

C13H19IN2 — CID 65491766

IUPAC1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane
SMILESCC1CN(Cc2ccc(I)cc2)CCCN1
InChIInChI=1S/C13H19IN2/c1-11-9-16(8-2-7-15-11)10-12-3-5-13(14)6-4-12/h3-6,11,15H,2,7-10H2,1H3
InChIKeyWFBBLBCMKOYEHJ-UHFFFAOYSA-N
MW330.21 g/mol
LogP2.47
Rot. Bonds2

About 1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane

1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane (PubChem CID 65491766) has the molecular formula C13H19IN2 and a molecular weight of 330.21 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane
PubChem CID65491766
Molecular FormulaC13H19IN2
Molecular Weight330.21 g/mol
Exact Mass330.06
IUPAC Name1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane
SMILESCC1CN(Cc2ccc(I)cc2)CCCN1
InChIInChI=1S/C13H19IN2/c1-11-9-16(8-2-7-15-11)10-12-3-5-13(14)6-4-12/h3-6,11,15H,2,7-10H2,1H3
InChIKeyWFBBLBCMKOYEHJ-UHFFFAOYSA-N
XLogP2.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-iodophenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 65476831
1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859199
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859026
1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 64859030
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-benzyl-3-methylpiperazine;ethane
CID 166543639
(3S)-3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 95449204
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 120615750
1-[(4-iodophenyl)methyl]-3-methoxypiperidine
CID 103713929
3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870904

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane (CID 65491766) is 1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane is CC1CN(Cc2ccc(I)cc2)CCCN1.
What is the InChIKey of 1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane?
The InChIKey is WFBBLBCMKOYEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2/c1-11-9-16(8-2-7-15-11)10-12-3-5-13(14)6-4-12/h3-6,11,15H,2,7-10H2,1H3.
What are the key properties of 1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane?
1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane has a molecular weight of 330.21 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 65491766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).