N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine

C17H27N3O — CID 84746317

IUPACN-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1cc(CN2CCCNCC2)ccc1CNC1CC1
InChIInChI=1S/C17H27N3O/c1-21-17-11-14(13-20-9-2-7-18-8-10-20)3-4-15(17)12-19-16-5-6-16/h3-4,11,16,18-19H,2,5-10,12-13H2,1H3
InChIKeyJYLFXHCVZQOONT-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.74
Rot. Bonds6

About N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine

N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine (PubChem CID 84746317) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine
PubChem CID84746317
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1cc(CN2CCCNCC2)ccc1CNC1CC1
InChIInChI=1S/C17H27N3O/c1-21-17-11-14(13-20-9-2-7-18-8-10-20)3-4-15(17)12-19-16-5-6-16/h3-4,11,16,18-19H,2,5-10,12-13H2,1H3
InChIKeyJYLFXHCVZQOONT-UHFFFAOYSA-N
XLogP1.74
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 84746066
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
CID 117384517
N-[[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 84745879
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
N-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-en-1-amine
CID 84745947
N-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 84745951
1-[(4-methoxy-3-propoxyphenyl)methyl]piperazine
CID 39364163
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine
CID 84750707
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine (CID 84746317) is N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine is COc1cc(CN2CCCNCC2)ccc1CNC1CC1.
What is the InChIKey of N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine?
The InChIKey is JYLFXHCVZQOONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-21-17-11-14(13-20-9-2-7-18-8-10-20)3-4-15(17)12-19-16-5-6-16/h3-4,11,16,18-19H,2,5-10,12-13H2,1H3.
What are the key properties of N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine?
N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine has a molecular weight of 289.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 84746317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).