[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C15H23N3O2 — CID 107211774

IUPAC[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNCc1cccc(C(=O)N2CCCN(CCO)CC2)c1
InChIInChI=1S/C15H23N3O2/c16-12-13-3-1-4-14(11-13)15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10,12,16H2
InChIKeyNFDLCYMQWLUDPD-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.29
Rot. Bonds4

About [3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107211774) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107211774
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNCc1cccc(C(=O)N2CCCN(CCO)CC2)c1
InChIInChI=1S/C15H23N3O2/c16-12-13-3-1-4-14(11-13)15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10,12,16H2
InChIKeyNFDLCYMQWLUDPD-UHFFFAOYSA-N
XLogP0.29
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 43251888
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707
[3-(aminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 61439888
[3-(aminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43584943
(2-fluoro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107216895
[3-(aminomethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622383
[4-(2-hydroxyethyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 71944477
(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107218154

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107211774) is [3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is NCc1cccc(C(=O)N2CCCN(CCO)CC2)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NFDLCYMQWLUDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c16-12-13-3-1-4-14(11-13)15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10,12,16H2.
What are the key properties of [3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 277.37 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107211774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).