N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine

C18H31N3O — CID 84749774

IUPACN-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CNC(C)CC)ccc1N1CCCNCC1
InChIInChI=1S/C18H31N3O/c1-4-15(3)20-14-16-7-8-17(18(13-16)22-5-2)21-11-6-9-19-10-12-21/h7-8,13,15,19-20H,4-6,9-12,14H2,1-3H3
InChIKeyKVFPVAUWYXCVAH-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.77
Rot. Bonds7

About N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine

N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine (PubChem CID 84749774) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine
PubChem CID84749774
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC NameN-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CNC(C)CC)ccc1N1CCCNCC1
InChIInChI=1S/C18H31N3O/c1-4-15(3)20-14-16-7-8-17(18(13-16)22-5-2)21-11-6-9-19-10-12-21/h7-8,13,15,19-20H,4-6,9-12,14H2,1-3H3
InChIKeyKVFPVAUWYXCVAH-UHFFFAOYSA-N
XLogP2.77
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.77
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-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]propan-2-amine
CID 84749780
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine
CID 84749782
N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750629
N-[(4-piperidin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750601
N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine
CID 84750655
N-[(3-propan-2-yloxy-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 84750292
N-[(3-ethoxy-4-piperidin-1-ylphenyl)methyl]-2-methoxyethanamine
CID 84749663
N-[[3-ethoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 84749252
N-[(3-ethoxy-4-morpholin-4-ylphenyl)methyl]-2-methylpropan-1-amine
CID 84749500
N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine
CID 84754145
N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 132649783
(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 100555543

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine?
The IUPAC name of N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine (CID 84749774) is N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine.
What is the SMILES notation for N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine?
The canonical SMILES for N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine is CCOc1cc(CNC(C)CC)ccc1N1CCCNCC1.
What is the InChIKey of N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine?
The InChIKey is KVFPVAUWYXCVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-4-15(3)20-14-16-7-8-17(18(13-16)22-5-2)21-11-6-9-19-10-12-21/h7-8,13,15,19-20H,4-6,9-12,14H2,1-3H3.
What are the key properties of N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine?
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine has a molecular weight of 305.47 g/mol, XLogP of 2.77, 7 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-ethoxyphenyl]methyl]butan-2-amine is sourced from PubChem (CID 84749774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).