[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C14H21N3O — CID 28744968

IUPAC[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cccc(CN)c2)CC1
InChIInChI=1S/C14H21N3O/c1-16-6-3-7-17(9-8-16)14(18)13-5-2-4-12(10-13)11-15/h2,4-5,10H,3,6-9,11,15H2,1H3
InChIKeySVMNDVVJFPQZTO-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.92
Rot. Bonds2

About [3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 28744968) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID28744968
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cccc(CN)c2)CC1
InChIInChI=1S/C14H21N3O/c1-16-6-3-7-17(9-8-16)14(18)13-5-2-4-12(10-13)11-15/h2,4-5,10H,3,6-9,11,15H2,1H3
InChIKeySVMNDVVJFPQZTO-UHFFFAOYSA-N
XLogP0.92
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107211774
[3-(aminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43584943
(4-methylpiperazin-1-yl)-(3-propylphenyl)methanone
CID 70962080
[3-(aminomethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622383
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
[3-(aminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 61439888
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
[3-(aminomethyl)phenyl]-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62936686
[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119282247
[3-(aminomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63157358
[3-(aminomethyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 43584058

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 28744968) is [3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cccc(CN)c2)CC1.
What is the InChIKey of [3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is SVMNDVVJFPQZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-16-6-3-7-17(9-8-16)14(18)13-5-2-4-12(10-13)11-15/h2,4-5,10H,3,6-9,11,15H2,1H3.
What are the key properties of [3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 247.34 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 28744968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).