N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine

C18H29N3O — CID 84750655

IUPACN-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine
SMILESCC(C)Oc1cc(CNC2CC2)ccc1N1CCCNCC1
InChIInChI=1S/C18H29N3O/c1-14(2)22-18-12-15(13-20-16-5-6-16)4-7-17(18)21-10-3-8-19-9-11-21/h4,7,12,14,16,19-20H,3,5-6,8-11,13H2,1-2H3
InChIKeyGLUCSLXUDXXDLI-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.53
Rot. Bonds6

About N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine

N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine (PubChem CID 84750655) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine
PubChem CID84750655
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC NameN-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine
SMILESCC(C)Oc1cc(CNC2CC2)ccc1N1CCCNCC1
InChIInChI=1S/C18H29N3O/c1-14(2)22-18-12-15(13-20-16-5-6-16)4-7-17(18)21-10-3-8-19-9-11-21/h4,7,12,14,16,19-20H,3,5-6,8-11,13H2,1-2H3
InChIKeyGLUCSLXUDXXDLI-UHFFFAOYSA-N
XLogP2.53
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-morpholin-4-yl-3-propan-2-yloxyphenyl)methyl]cyclopropanamine
CID 84750548
N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750629
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine
CID 84754178
N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]cyclopropanamine
CID 84754664
N-methyl-1-(3-propan-2-yloxy-4-pyrrolidin-1-ylphenyl)methanamine
CID 84750300
N-[(3-propan-2-yloxy-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 84750292
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]propan-2-amine
CID 84749780
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine
CID 84749774
N-[(4-piperidin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750601
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine
CID 84749782
N-[(4-fluoro-3-piperazin-1-ylphenyl)methyl]cyclopentanamine
CID 84753916
N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine
CID 84750022

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine (CID 84750655) is N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine is CC(C)Oc1cc(CNC2CC2)ccc1N1CCCNCC1.
What is the InChIKey of N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine?
The InChIKey is GLUCSLXUDXXDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14(2)22-18-12-15(13-20-16-5-6-16)4-7-17(18)21-10-3-8-19-9-11-21/h4,7,12,14,16,19-20H,3,5-6,8-11,13H2,1-2H3.
What are the key properties of N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine?
N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine has a molecular weight of 303.45 g/mol, XLogP of 2.53, 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-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 84750655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).