N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine

C24H44N2 — CID 10784784

IUPACN-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1cccc(CNCCCCCCCC)c1
InChIInChI=1S/C24H44N2/c1-3-5-7-9-11-13-18-25-21-23-16-15-17-24(20-23)22-26-19-14-12-10-8-6-4-2/h15-17,20,25-26H,3-14,18-19,21-22H2,1-2H3
InChIKeyKLVRJFNKZJJCAP-UHFFFAOYSA-N
MW360.63 g/mol
LogP6.59
Rot. Bonds18

About N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine

N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine (PubChem CID 10784784) has the molecular formula C24H44N2 and a molecular weight of 360.63 g/mol. Its IUPAC name is N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine.

Molecular Properties

Compound NameN-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
PubChem CID10784784
Molecular FormulaC24H44N2
Molecular Weight360.63 g/mol
Exact Mass360.35
IUPAC NameN-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
SMILESCCCCCCCCNCc1cccc(CNCCCCCCCC)c1
InChIInChI=1S/C24H44N2/c1-3-5-7-9-11-13-18-25-21-23-16-15-17-24(20-23)22-26-19-14-12-10-8-6-4-2/h15-17,20,25-26H,3-14,18-19,21-22H2,1-2H3
InChIKeyKLVRJFNKZJJCAP-UHFFFAOYSA-N
XLogP6.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
CID 54847916
N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
CID 10592779
N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730609
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine?
The IUPAC name of N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine (CID 10784784) is N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine.
What is the SMILES notation for N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine?
The canonical SMILES for N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine is CCCCCCCCNCc1cccc(CNCCCCCCCC)c1.
What is the InChIKey of N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine?
The InChIKey is KLVRJFNKZJJCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2/c1-3-5-7-9-11-13-18-25-21-23-16-15-17-24(20-23)22-26-19-14-12-10-8-6-4-2/h15-17,20,25-26H,3-14,18-19,21-22H2,1-2H3.
What are the key properties of N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine?
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine has a molecular weight of 360.63 g/mol, XLogP of 6.59, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine is sourced from PubChem (CID 10784784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).