4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol

C16H29N3O — CID 102991610

IUPAC4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol
SMILESCCN(CC)CCCN(CC)Cc1cc(N)ccc1O
InChIInChI=1S/C16H29N3O/c1-4-18(5-2)10-7-11-19(6-3)13-14-12-15(17)8-9-16(14)20/h8-9,12,20H,4-7,10-11,13,17H2,1-3H3
InChIKeyVPFLQTHLYVQRKF-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.53
Rot. Bonds9

About 4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol

4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol (PubChem CID 102991610) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol
PubChem CID102991610
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol
SMILESCCN(CC)CCCN(CC)Cc1cc(N)ccc1O
InChIInChI=1S/C16H29N3O/c1-4-18(5-2)10-7-11-19(6-3)13-14-12-15(17)8-9-16(14)20/h8-9,12,20H,4-7,10-11,13,17H2,1-3H3
InChIKeyVPFLQTHLYVQRKF-UHFFFAOYSA-N
XLogP2.53
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991581
4-amino-2-[[cyclopropylmethyl(ethyl)amino]methyl]phenol
CID 63955917
2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 19704517
4-[[3-(diethylamino)propyl-ethylamino]methyl]-2-methoxyphenol
CID 102999096
2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methylphenol
CID 102999108
4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol
CID 54994704
4-[4-amino-2-(diethylaminomethyl)phenyl]phenol
CID 174795462
3-bromo-4-(diethylaminomethyl)aniline
CID 60795845
N-[(5-amino-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]pentanamide
CID 139363210
4-amino-2-(aminomethyl)phenol;dihydrochloride
CID 5463812
bis(4-amino-2-(aminomethyl)phenol);dihydrochloride
CID 91620372
2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methoxyphenol
CID 102999106

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol?
The IUPAC name of 4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol (CID 102991610) is 4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol.
What is the SMILES notation for 4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol?
The canonical SMILES for 4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol is CCN(CC)CCCN(CC)Cc1cc(N)ccc1O.
What is the InChIKey of 4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol?
The InChIKey is VPFLQTHLYVQRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-4-18(5-2)10-7-11-19(6-3)13-14-12-15(17)8-9-16(14)20/h8-9,12,20H,4-7,10-11,13,17H2,1-3H3.
What are the key properties of 4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol?
4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol has a molecular weight of 279.43 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol is sourced from PubChem (CID 102991610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).